A spectroscopic and theoretical study in the near-infrared region of low concentration aliphatic alcohols
出版年份 2016 全文链接
标题
A spectroscopic and theoretical study in the near-infrared region of low concentration aliphatic alcohols
作者
关键词
-
出版物
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 18, Issue 19, Pages 13666-13682
出版商
Royal Society of Chemistry (RSC)
发表日期
2016-04-06
DOI
10.1039/c6cp00924g
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- The performance of RI-MP2 based potential energy surfaces in a vibrational self-consistent field treatment
- (2015) Oliver M.D. Lutz et al. CHEMICAL PHYSICS LETTERS
- Advances in Molecular Structure and Interaction Studies Using Near-Infrared Spectroscopy
- (2015) Mirosław Antoni Czarnecki et al. CHEMICAL REVIEWS
- Populations of Ethanol Conformers in Liquid CCl4 and CS2 by Raman Spectra in OH Stretching Region
- (2015) Nai-yin Hu et al. CHINESE JOURNAL OF CHEMICAL PHYSICS
- CC/DFT Route toward Accurate Structures and Spectroscopic Features for Observed and Elusive Conformers of Flexible Molecules: Pyruvic Acid as a Case Study
- (2015) Vincenzo Barone et al. Journal of Chemical Theory and Computation
- A VPT2 Route to Near-Infrared Spectroscopy: The Role of Mechanical and Electrical Anharmonicity
- (2015) Julien Bloino JOURNAL OF PHYSICAL CHEMISTRY A
- Vibrational second-order perturbation theory (VPT2) using local monomer normal modes
- (2015) Qi Yu et al. MOLECULAR PHYSICS
- FTIR/PCA study of propanol in argon matrix: The initial stage of clustering and conformational transitions
- (2015) Iryna Doroshenko et al. LOW TEMPERATURE PHYSICS
- Reproducible quantification of ethanol in gasoline via a customized mobile near-infrared spectrometer
- (2014) Oliver M.D. Lutz et al. ANALYTICA CHIMICA ACTA
- Near-Infrared (NIR) Study of Hydrogen Bonding of Methanol Molecules in Polar and Nonpolar Solvents: An Approach from Concentration-Dependent Molar Absorptivity
- (2014) Yuho Mikami et al. APPLIED SPECTROSCOPY
- Vibrational analysis of neat liquid tert-butylmethylether
- (2014) K.B. Beć et al. JOURNAL OF MOLECULAR LIQUIDS
- Combined IR/NIR and Density Functional Theory Calculations Analysis of the Solvent Effects on Frequencies and Intensities of the Fundamental and Overtones of the C═O Stretching Vibrations of Acetone and 2-Hexanone
- (2014) Yujing Chen et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Cavity-Enhanced Overtone Spectroscopy of Methanol in Aprotic Solvents: Probing Solute–Solvent Interactions and Self-Associative Behavior
- (2014) Da-Sol Kuen et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Largely Reduced Grid Densities in a Vibrational Self-Consistent Field Treatment Do Not Significantly Impact the ResultingWavenumbers
- (2014) Oliver Lutz et al. MOLECULES
- Frequencies and absorption intensities of the fundamental and the first overtone of NH stretching vibrations of pyrroleacetylene and pyrroleethylene complexes studied by density-functional-theory calculation
- (2014) Yoshisuke Futami et al. VIBRATIONAL SPECTROSCOPY
- Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation
- (2013) Vincenzo Barone et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- A second-order perturbation theory route to vibrational averages and transition properties of molecules: General formulation and application to infrared and vibrational circular dichroism spectroscopies
- (2012) Julien Bloino et al. JOURNAL OF CHEMICAL PHYSICS
- General Perturbative Approach for Spectroscopy, Thermodynamics, and Kinetics: Methodological Background and Benchmark Studies
- (2012) Julien Bloino et al. Journal of Chemical Theory and Computation
- The dielectric constant dependence of absorption intensities and wavenumbers of the fundamental and overtone transitions of stretching vibration of the hydrogen fluoride studied by quantum chemistry calculations
- (2012) Yoshisuke Futami et al. JOURNAL OF MOLECULAR STRUCTURE
- Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments
- (2012) Vincenzo Barone et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Vibrational analysis of liquid n-butylmethylether
- (2012) K.B. Beć et al. VIBRATIONAL SPECTROSCOPY
- Fully ab initio IR spectra for complex molecular systems from perturbative vibrational approaches: Glycine as a test case
- (2011) Malgorzata Biczysko et al. JOURNAL OF MOLECULAR STRUCTURE
- Solvent Dependence of Absorption Intensities and Wavenumbers of the Fundamental and First Overtone of NH Stretching Vibration of Pyrrole Studied by Near-Infrared/Infrared Spectroscopy and DFT Calculations
- (2011) Yoshisuke Futami et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Hydrogen Bonding Effects on the Wavenumbers and Absorption Intensities of the OH Fundamental and the First, Second, and Third Overtones of Phenol and 2,6-Dihalogenated Phenols Studied by Visible/Near-Infrared/Infrared Spectroscopy
- (2011) Takayuki Gonjo et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Molecular Structure and Hydrogen Bonding of 2-Aminoethanol, 1-Amino-2-Propanol, 3-Amino-1-Propanol, and Binary Mixtures with Water Studied by Fourier Transform Near-Infrared Spectroscopy and Density Functional Theory Calculations
- (2010) Krzysztof Zdzisław Haufa et al. APPLIED SPECTROSCOPY
- Two-Dimensional Correlation Analysis of Hydrogen-Bonded Systems: Basic Molecules
- (2010) Mirosław Antoni Czarnecki APPLIED SPECTROSCOPY REVIEWS
- A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
- (2010) Stefan Grimme et al. JOURNAL OF CHEMICAL PHYSICS
- Harmonic and Anharmonic Vibrational Frequency Calculations with the Double-Hybrid B2PLYP Method: Analytic Second Derivatives and Benchmark Studies
- (2010) Malgorzata Biczysko et al. Journal of Chemical Theory and Computation
- Observation of Conformational Changes in 1-Propanol−Water Complexes by FTIR Spectroscopy
- (2010) Hai-Jie Tong et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Determination of precise relative energies of conformers of n-propanol by rotational spectroscopy
- (2010) Zbigniew Kisiel et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Frequencies and absorption intensities of fundamentals and overtones of NH stretching vibrations of pyrrole and pyrrole–pyridine complex studied by near-infrared/infrared spectroscopy and density-functional-theory calculations
- (2009) Yoshisuke Futami et al. CHEMICAL PHYSICS LETTERS
- Adsorption Isotherm and Orientation of Alcohols on Hydrophilic SiO2 under Ambient Conditions
- (2009) Anna L. Barnette et al. Journal of Physical Chemistry C
- Determination of vibrational parameters of methanol from matrix-isolation infrared spectroscopy and ab initio calculations. Part 1 – Spectral analysis in the domain 11000–200cm−1
- (2008) J.P. Perchard et al. CHEMICAL PHYSICS
- Development and Validation of the B3LYP/N07D Computational Model for Structural Parameter and Magnetic Tensors of Large Free Radicals
- (2008) Vincenzo Barone et al. Journal of Chemical Theory and Computation
- Vibrational spectra of liquid 1-propanol
- (2008) N. Michniewicz et al. JOURNAL OF MOLECULAR STRUCTURE
- Self-association of (R)-1,3-butanediol in an inert dilute solution studied by infrared spectroscopy in combination with density functional theory and chemometrics
- (2007) Yi Ni et al. JOURNAL OF MOLECULAR STRUCTURE
Discover Peeref hubs
Discuss science. Find collaborators. Network.
Join a conversationBecome a Peeref-certified reviewer
The Peeref Institute provides free reviewer training that teaches the core competencies of the academic peer review process.
Get Started