☆ 4.6 Article

A VPT2 Route to Near-Infrared Spectroscopy: The Role of Mechanical and Electrical Anharmonicity

JOURNAL OF PHYSICAL CHEMISTRY A (2015)

期刊

JOURNAL OF PHYSICAL CHEMISTRY A

卷 119, 期 21, 页码 5269-5287

出版社

AMER CHEMICAL SOC

DOI: 10.1021/jp509985u

关键词

-

类别

Chemistry, Physical Physics, Atomic, Molecular & Chemical

资金

Italian MIUR [prot.: RBFR122HFZ, prot.: 20129ZFHFE]
Gaussian, Inc.

向作者/读者索取更多资源

Protocol

Reagent

摘要

Following the previous developments to simulate fully anharmonic spectra within the vibrational second-order perturbation level of theory [J. Chem. Phys. 2012, 126, 134108], an extension to transitions tip to three quanta is presented here. A general formulation including the mechanical and electrical anharmonicities is adopted to facilitate the support of additional properties, and thus spectroscopies. In addition to providing more accurate theoretical band shapes, inclusion of overtones and combination bands up to three quanta paves the way to a more complete interpretation of near-infrared spectra.

作者

我是这篇论文的作者

点击您的名字以认领此论文并将其添加到您的个人资料中。

评论

主要评分

4.6

评分不足

次要评分

新颖性

-

重要性

-

科学严谨性

-

评价这篇论文

推荐

Article Biochemistry & Molecular Biology

Anharmonic DFT Study of Near-Infrared Spectra of Caffeine: Vibrational Analysis of the Second Overtones and Ternary Combinations

Justyna Grabska, Krzysztof B. Bec, Yukihiro Ozaki, Christian W. Huck

Summary: Anharmonic quantum chemical calculations were used to simulate and interpret the NIR spectrum of caffeine, revealing a highly convoluted nature with numerous overlapping bands beneath the observed spectral lineshape. Combination bands decisively dominate the NIR spectrum of caffeine, with first overtones significant between 6500-5500 cm(-1) and second overtones meaningful in higher wavenumber regions, particularly in the 10,000-7000 cm(-1) region.

MOLECULES (2021)

添加到收藏夹

Article Chemistry, Physical

Understanding 2D-IR Spectra of Hydrogenases: A Descriptive and Predictive Computational Study

Yvonne Rippers, Barbara Procacci, Neil T. Hunt, Marius Horch

Summary: This study presents a computational approach for simulating and analyzing static 2D-IR spectra of [NiFe] hydrogenases and similar organometallic systems. By accurately reproducing experimental spectra, it reveals the crucial role of the [NiFe] core in shaping the enzymatic potential energy surface and provides molecular information not accessible by experiments.

CATALYSTS (2022)

添加到收藏夹

Article Instruments & Instrumentation

A Study of C-O•••HO and OH•••OH (Dimer, Trimer, and Oligomer) Hydrogen Bonding in a Poly(4-vinylphenol) 30%/Poly(methyl methacrylate) 70% Blend and its Thermal Behavior Using Near-Infrared Spectroscopy and Infrared Spectroscopy

Harumi Sato, Yusuke Morisawa, Satoshi Takaya, Yukihiro Ozaki

Summary: Inter- and intramolecular hydrogen bonding in a PVPh 30%/PMMA 70% blend were investigated using near-infrared (NIR) and infrared (IR) spectroscopy, revealing temperature-dependent changes in the hydrogen bonding. The study demonstrated that different types of hydrogen bonding exhibit distinct spectral features at different temperatures.

APPLIED SPECTROSCOPY (2022)

添加到收藏夹

Article Agriculture, Multidisciplinary

Application of near-infrared handheld spectrometers to predict semolina quality

Cristina Cecchini, Francesca Antonucci, Corrado Costa, Alessandra Marti, Paolo Menesatti

Summary: This study utilized near-infrared spectroscopy to evaluate the quality of durum wheat semolina, finding that protein content correlated best with spectral data and GlutoPeak indices also exhibited good correlation with spectral data. Better modeling efficiency was obtained using the low-cost swNIR technology.

JOURNAL OF THE SCIENCE OF FOOD AND AGRICULTURE (2021)

添加到收藏夹

Review Biochemistry & Molecular Biology

The Potential Use of Near- and Mid-Infrared Spectroscopy in Kidney Diseases

Charlotte Delrue, Sander De Bruyne, Marijn M. Speeckaert

Summary: Traditional renal biomarkers are insensitive for early detection of kidney disease. Infrared spectroscopy offers a label-free and non-destructive method for quick and inexpensive diagnosis of kidney disorders. This review provides an overview of the applications of near- and mid-infrared spectroscopy in patients with acute kidney injury and chronic kidney disease.

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (2023)

添加到收藏夹

Review Chemistry, Multidisciplinary

Portable NIR spectroscopy: the route to green analytical chemistry

G. Gullifa, L. Barone, E. Papa, A. Giuffrida, S. Materazzi, R. Risoluti

Summary: There is a growing interest in cost-effective and nondestructive analytical techniques, and portable near-infrared spectrometers have been recognized as powerful instruments for nondestructive, online, or in situ analysis. Chemometrics plays a fundamental role in obtaining useful results from NIR spectra. This review provides starting references of portable NIR applications in the period 2019-2022 to demonstrate the potential of this analytical approach.

FRONTIERS IN CHEMISTRY (2023)

添加到收藏夹

Article Soil Science

Fusion of visible-to-near-infrared and mid-infrared spectroscopy to estimate soil organic carbon

Yongsheng Hong, Muhammad Abdul Munnaf, Angela Guerrero, Songchao Chen, Yaolin Liu, Zhou Shi, Abdul Mounem Mouazen

Summary: Spectral techniques, including the fusion of visible-to-near-infrared and mid-infrared absorbance, can improve the estimation of soil organic carbon. The use of continuous wavelet transform and optimal band combination strategies contribute to the accuracy of the prediction models. Among the investigated models, the combination of visible-to-near-infrared and mid-infrared using the optimal band combination fusion at a specific scale yielded the best prediction.

SOIL & TILLAGE RESEARCH (2022)

添加到收藏夹

Article Neurosciences

Introduction to the shared near infrared spectroscopy format

Stephen Tucker, Jay Dubb, Sreekanth Kura, Alexander von Luehmann, Robert Franke, Jorn M. Horschig, Samuel Powell, Robert Oostenveld, Michael Luhrs, Edouard Delaire, Zahra M. Aghajan, Hanseok Yun, Meryem A. Yucel, Qianqian Fang, Theodore J. Huppert, Blaise B. Frederick, Luca Pollonini, David Boas, Robert Luke

Summary: This article introduces a file format called SNIRF for storing fNIRS data, aiming to facilitate data sharing and software tool development. The specification has been supported by the academic and commercial fNIRS community and has found widespread use in the fNIRS community.

NEUROPHOTONICS (2023)

添加到收藏夹

Article Food Science & Technology

Near-Infrared Spectroscopy Applied to the Detection of Multiple Adulterants in Roasted and Ground Arabica Coffee

Cinthia de Carvalho Couto, Otniel Freitas-Silva, Edna Maria Morais Oliveira, Clara Sousa, Susana Casal

Summary: In this study, near-infrared (NIR) spectroscopy and chemometrics were successfully used to detect common adulterants in roasted ground arabica coffee. The technique could discriminate pure samples from adulterated ones, including single and multiple adulterations. Additionally, NIR spectroscopy showed potential for geographical discrimination of arabica coffees.

FOODS (2022)

添加到收藏夹

Article Physics, Atomic, Molecular & Chemical

Evidence of anharmonicity in the vibrational spectrum of protonated ethylene

Anne B. McCoy, Michael A. Duncan

Summary: The vibrational spectrum of protonated ethylene (H+(C2H4)) in the 2000 to 3500 cm^-1 region is reinvestigated and features that cannot be predicted by harmonic treatments are observed. The anharmonicities that lead to these higher order transitions are explored, and it is found that states with two quanta in the HCH bending vibrations and one quantum of excitation in the two vibrations of the bridging proton in the CH+C plane carry significant intensity in this region.

JOURNAL OF MOLECULAR SPECTROSCOPY (2022)

添加到收藏夹

Article Food Science & Technology

Near infrared techniques applied to analysis of wheat-based products: Recent advances and future trends

Amanda Teixeira Badaro, Joao Pedro Hebling e Tavares, Jose Blasco, Nuria Aleixos-Borras, Douglas Fernandes Barbin

Summary: This review discusses the applications of Near Infrared (NIR) Spectroscopy, Fourier Transform Near-Infrared (FT-NIR) Spectroscopy, and Hyperspectral Imaging (HSI) in wheat flour and wheat-based product authentication, assessment of quality parameters, composition, and contamination. These spectral techniques are rapid, non-destructive, and chemical-free, making them important for quick analysis and application in industrial processing lines.

FOOD CONTROL (2022)

添加到收藏夹

Article Chemistry, Applied

Comparison of near-infrared (NIR) and mid-infrared (MIR) spectroscopy based on chemometrics for saffron authentication and adulteration detection

Arian Amirvaresi, Nastaran Nikounezhad, Maryam Amirahmadi, Bahram Daraei, Hadi Parastar

Summary: The study found that NIR spectroscopy is more effective than MIR in predicting the origin of saffron samples, while PLS-DA shows high accuracy in detecting adulterants, with NIR demonstrating excellent performance in estimating the level of adulteration.

FOOD CHEMISTRY (2021)

添加到收藏夹

Article Astronomy & Astrophysics

Near-infrared spectroscopy of the Chaldaea asteroid family: Possible link to the Klio family

Anicia Arredondo, Humberto Campins, Noemi Pinilla-Alonso, Julia de Leon, Vania Lorenzi, David Morate

Summary: The study characterizes eight primitive asteroid families in the inner main belt using spectroscopy and finds that the Chaldaea family is spectrally homogeneous in the near infrared, similar to other families, with concave shapes and red slopes, indicating possible common origin.

ICARUS (2021)

添加到收藏夹

Article Chemistry, Applied

Using near-infrared spectroscopy to determine moisture content, gel strength, and viscosity of gelatin

Simon Duthen, Cecile Levasseur-Garcia, Didier Kleiber, Frederic Violleau, Carlos Vaca-Garcia, Satoru Tsuchikawa, Christine Delgado Raynaud, Jean Dayde

Summary: Gelatin, a natural biopolymer obtained from fibrous collagen, is widely used in various industries. Near-infrared (NIR) spectroscopy can accurately and rapidly analyze the moisture content, gel strength, and viscosity of gelatin, providing a competitive advantage. The technique achieved good predictive accuracy for these parameters, with potential applications in industrial conditions.

FOOD HYDROCOLLOIDS (2021)

添加到收藏夹

Review Instruments & Instrumentation

Application of Infrared and Near-Infrared Microspectroscopy to Microplastic Human Exposure Measurements

Stephanie Wright, Joseph Levermore, Yukari Ishikawa

Summary: Microplastic pollution is a global concern for the environment and human health. In order to assess the potential hazards associated with high concentrations of microplastics, it is necessary to have a comprehensive understanding of exposure concentrations. Infrared and near-infrared microspectroscopies have been used to analyze microplastics in various matrices, and recent advances in technology have allowed for the use of multivariate and machine learning algorithms. This article provides an up-to-date review of the literature on measuring microplastic exposure using infrared spectroscopy and highlights the recent advancements in this field.

APPLIED SPECTROSCOPY (2023)

添加到收藏夹

Review Chemistry, Multidisciplinary

Computational challenges in Astrochemistry

Malgorzata Biczysko, Julien Bloino, Cristina Puzzarini

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2018)

添加到收藏夹

Article Astronomy & Astrophysics

Accurate rest frequencies for propargylamine in the ground and low-lying vibrational states

C. Degli Esposti, L. Dore, C. Puzzarini, M. Biczysko, J. Bloino, L. Bizzocchi, V. Lattanzi, J. -U. Grabow

ASTRONOMY & ASTROPHYSICS (2018)

添加到收藏夹

Article Chemistry, Medicinal

Computational simulation of vibrationally resolved spectra for spin-forbidden transitions

Franco Egidi, Marco Fuse, Alberto Baiardi, Julien Bloino, Xiaosong Li, Vincenzo Barone

CHIRALITY (2018)

添加到收藏夹

Article Chemistry, Physical

On the simulation of vibrationally resolved electronic spectra of medium-size molecules: the case of styryl substituted BODIPYs

Mariagrazia Fortino, Julien Bloino, Elisabetta Collini, Luca Bolzonello, Mariachiara Trapani, Francesco Faglioni, Alfonso Pedone

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2019)

添加到收藏夹

Article Astronomy & Astrophysics

Accurate rest frequencies for propargylamine in the ground and low-lying vibrational states

C. Degli Esposti, L. Dore, C. Puzzarini, M. Biczysko, J. Bloino, L. Bizzocchi, V. Lattanzi, J. -U. Grabow

ASTRONOMY & ASTROPHYSICS (2018)

添加到收藏夹

Article Chemistry, Physical

State-of-the-art computation of the rotational and IR spectra of the methyl-cyclopropyl cation: hints on its detection in space

Cristina Puzzarini, Nicola Tasinato, Julien Bloino, Lorenzo Spada, Vincenzo Barone

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2019)

添加到收藏夹

Article Chemistry, Physical

Time-Dependent Formulation of Resonance Raman Optical Activity Spectroscopy

Alberto Baiardi, Julien Bloino, Vincenzo Barone

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)

添加到收藏夹

Review Chemistry, Multidisciplinary

Accuracy and Interpretability: The Devil and the Holy Grail. New Routes across Old Boundaries in Computational Spectroscopy

Cristina Puzzarini, Julien Bloino, Nicola Tasinato, Vincenzo Barone

CHEMICAL REVIEWS (2019)

添加到收藏夹

Article Chemistry, Physical

Anharmonic Vibrational Raman Optical Activity of Methyloxirane: Theory and Experiment Pushed to the Limits

Qin Yang, Josef Kapitan, Petr Bour, Julien Bloino

Summary: Combining Raman scattering and Raman optical activity (ROA) with computer simulations allows for the characterization of chiral molecules' fine structure and physicochemical properties. This study presents an accurate and simple approach based on three-quanta anharmonic perturbative mode, showing the significance of anharmonic Raman and ROA spectroscopies in understanding chiral molecules' vibrations and calibrating computational models.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2022)

添加到收藏夹

Article Chemistry, Physical

Matrix-isolation and cryosolution-VCD spectra of α-pinene as benchmark for anharmonic vibrational spectra calculations

Nora M. Kreienborg, Qin Yang, Corina H. Pollok, Julien Bloino, Christian Merten

Summary: The inclusion of anharmonicity in vibrational spectral analysis is mainly limited to small molecular systems. This limitation is due to the computational costs associated with larger systems and the lack of clear criteria for the identification of resonances. However, recent advances in vibrational perturbation theory (VPT2) have made it possible to handle resonance problems more transparently. This study demonstrates the importance of experimental benchmarking and highlights the mutual stimulation between experimental techniques and computational models.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2023)

添加到收藏夹

Article Chemistry, Physical

Accounting for molecular flexibility in photoionization: case of tert-butyl hydroperoxide

Jeremy Bourgalais, Zhongming Jiang, Julien Bloino, Olivier Herbinet, Hans-Heinrich Carstensen, Gustavo A. Garcia, Philippe Arnoux, Luc-Sy Tran, Guillaume Vanhove, Laurent Nahon, Frederique Battin-Leclerc, Majdi Hochlaf

Summary: This study presents a combined theoretical and experimental investigation on the synchrotron-based VUV single photon ionization of gas-phase tBuOOH. The ionization energy of tBuOOH and the appearance energy of important fragment ions were estimated. The results are significant for accurately quantifying tBuOOH in gas-phase oxidation/combustion experiments using advanced mass spectrometry techniques.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2022)

添加到收藏夹

Article Chemistry, Physical

Ferrocenes with simple chiral substituents: an in-depth theoretical and experimental VCD and ECD study

Angela Patti, Sonia Pedotti, Giuseppe Mazzeo, Giovanna Longhi, Sergio Abbate, Lorenzo Paoloni, Julien Bloino, Sergio Rampino, Vincenzo Barone

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2019)

添加到收藏夹

Article Chemistry, Physical

The vibrational CD spectra of propylene oxide in liquid xenon: a proof- of- principle CryoVCD study that challenges theory

Nora M. Kreienborg, Julien Bloino, Tobias Osowski, Corina H. Pollok, Christian Merten

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2019)

添加到收藏夹

Article Chemistry, Physical

Vibrational circular dichroism under the quantum magnifying glass: from the electronic flow to the spectroscopic observable

Marco Fuse, Franco Egidi, Julien Bloino

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2019)

添加到收藏夹

Article Astronomy & Astrophysics

Rotational and Infrared Spectroscopy of Ethanimine: A Route toward Its Astrophysical and Planetary Detection

Alessio Melli, Mattia Melosso, Nicola Tasinato, Giulio Bosi, Lorenzo Spada, Julien Bloino, Marco Mendolicchio, Luca Dore, Vincenzo Barone, Cristina Puzzarini

ASTROPHYSICAL JOURNAL (2018)

添加到收藏夹

暂无数据

© Peeref 2019-2024. All rights reserved.