Article
Biochemistry & Molecular Biology
Junjie Song, Mengyang Wang, Xiaocheng Xu, Qinghao Shao, Ying Zhao, Guiqiu Zhang, Nan Sun
Summary: This study focuses on the charge-shift bonding in halogen bonding and its connection with free di-halogens. The findings suggest a novel propensity for the transfer of charge-shift bonding from free XY to halogen-bonded BXY, similar to the Cu/Ag/Au ?-bonded species. This research may offer an approach to explore charge-shift bonding in more 3c/4e ?-bonded molecules.
Article
Chemistry, Physical
Fouad El Kalai, Khalid Karrouchi, Cemile Baydere, Said Daoui, Mustapha Allali, Necmi Dege, Noureddine Benchat, Silvia Antonia Brandan
Summary: A new pyridazinone derivative was synthesized and characterized, with the stable C2 conformation showing higher stability and reactivity compared to other forms. The compound was analyzed using a variety of experimental and theoretical methods, showing correlations between the different spectra and crystal structures.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Physical
Adlin D. Steffy, D. Arul Dhas, I. Hubert Joe, S. Balachandran
Summary: This study investigates the structural stability and nonlinear optical activity of PDOAH using quantum chemical computational techniques. The study determines the optimized molecular structure and vibrational wavenumbers, analyzes their corresponding properties, identifies charge transfer interactions and reactivity sites, and evaluates the nonlinearity of PDOAH compared to urea.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Sahbi Trabelsi, Mouadh Tlili, Hafedh Abdelmoulahi, Salah Bouazizi, Salah Nasr, Miguel A. Gonzalez, Marie-Claire Bellissent-Funel, Jacques Darpentigny
Summary: A detailed analysis of the equimolar methanol-water (MeW) liquid structure at 298 K and atmospheric pressure was performed using neutron scattering, Density Functional Theory (DFT) calculation, and Molecular Dynamics (MD) simulations. The results showed the formation of water-methanol H-bonded clusters in the MeW mixture, leading to a decrease in the self-diffusion coefficients of the monomers.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Abduvakhid Jumabaev, Utkirjon Holikulov, Hakim Hushvaktov, Noureddine Issaoui, Ahmad Absanov
Summary: This study investigates the impact of ethanol on the vibrational modes of ortho-aminobenzoic acid (OABA) through Raman and FTIR spectroscopy. Molecular interactions between OABA and ethanol molecules are analyzed using various methods based on the B3LYP/6-311++G(d,p) basis set. The study focuses on the solvent’s effect on the C=O stretching vibration of OABA at different concentrations. The formation of the most stable OABA-ethanol complex is determined, and its Raman and IR spectra are simulated. Theoretical and experimental results show good agreement, and the mechanism of intermolecular and intramolecular charge transfer is studied using Mulliken atomic charge distribution and NBO analysis. The interaction between OABA and ethanol is primarily attributed to the carboxyl group of OABA and the hydroxyl group of ethanol.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Jia-Jun Wang, Xue Chen, Bao-Sheng Zhang, Chuan-Bi Li, Yin-Feng Wang
Summary: In this study, a coordination complex was synthesized and characterized, revealing a six-coordinated iron center with a slightly distorted octahedral coordination geometry. Thermal analysis showed three weight loss steps and identified the residue as ferroferric oxide. Hirshfeld analysis and theoretical calculations provided insights into the molecular structure and electron cloud distribution.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Multidisciplinary
Yishan Chen, Lifeng Yao, Fan Wang
Summary: The study investigates the tetrel-bonded complexes formed between boron-substituted carbenes and TH3F (T = C, Si, Ge, Sn, Pb) using a high-level quantum chemical method. The binding sites of TH3F in the complexes are consistent with the positions of V-S,V-min points of the carbenes, and the -E-int values of the complexes generally increase with the increase of the -V-S,V-min values of the carbenes. The complexes can be categorized into type-I and type-II, with type-II complexes having more negative E-int values than type-I complexes.
STRUCTURAL CHEMISTRY
(2023)
Article
Chemistry, Physical
John A. Agwupuye, Hitler Louis, Tomsmith O. Unimuke, Prince David, Emmanuel Ubana, Yusuff L. Moshood
Summary: This study focuses on the stability, reactivity, and electronic interactions of methyl-substituted imidazolium-based ionic liquids. Through a high-level quantum study, it was found that these ILs are stabilized through hydrogen bonds formed between the cation-anion pairs. [MMMIM][HSO4] was identified as the most stable IL among the ones considered, with a higher energy gap between HOMO and LUMO. The addition of anions to cation led to a reduction in absorption maxima and a shift in absorption wavelength of the ILs.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Pradyumna Mazumdar, Diganta Choudhury
Summary: The study focused on alkyl-pi interactions between methane and pyrimidine heterocyclic systems, finding that the presence of various substituents on the pyrimidine ring strengthens these interactions. Interaction energies were mainly dispersion and electrostatic with minor contribution from induction energy, and different substituents had little impact on the interactions.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2022)
Article
Chemistry, Physical
S. Sundaram, V. N. Vijayakumar, V. Balasubramanian
Summary: A novel HBLC binary mixture was designed and optimized using DFT and TD-DFT calculations. The vibrational IR assignments of the binary mixture were compared with experimental FTIR and validated. Molecular electrostatic potential analysis and NBO study provided insights into the charge distribution, chemical reactivity, and intermolecular interaction. HOMO and LUMO study revealed charge transfer phenomena between the two compounds. Topological studies confirmed the presence of strong hydrogen bonding.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Youness El Bakri, Shaaban K. Mohamed, Atazaz Ahsin, Subramani Karthikeyan, Suzan Abuelhassan, Abdu E. Abdel-Rahman, Islam S. Marae, Etify A. Bakhite, Joel T. Mague, Rashad Al-Salahi
Summary: This study discovered the structures of new dihydroisoquinoline molecules and validated their interaction energy and optical characteristics. Molecular docking simulation and ADMET evaluations were also conducted to assess their therapeutic potential.
ARABIAN JOURNAL OF CHEMISTRY
(2023)
Article
Biochemistry & Molecular Biology
Mengyun Chen, Kaikai Zhu, Junyi Xie, Junping Liu, Pengpeng Tan, Fangren Peng
Summary: N is a major limiting factor for plant growth and crop production, and understanding the regulatory mechanisms of N uptake and transport is crucial for improving plant nitrogen use efficiency (NUE). In this study, AMT and NRT gene families in pecan were identified and analyzed, revealing that gene duplication was the main reason for their amplification in pecan. The study also showed that pecan seedlings preferred to absorb NH4+ over NO3-.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Chemistry, Organic
M. Jini Pramila, D. Arul Dhas, I. Hubert Joe, S. Balachandran
Summary: A single crystal of organic 2-hydroxy-2-phenyl acetophenone oxime (2H2PAO) was synthesized and characterized using FT-IR, FT-Raman, UV-Vis, and NMR spectra. DFT/B3LYP calculations were performed to obtain the optimized geometrical parameters. Spectral assignments were done using potential energy distribution (PED) analysis. Various analysis methods were used to evaluate the strength of hydrogen bond interactions and their effect on molecular stability. The chemical stability, NLO activity, and light emitting behavior of 2H2PAO were also analyzed. Thermal stability of the crystal was examined to determine its withstanding temperature.
POLYCYCLIC AROMATIC COMPOUNDS
(2023)
Article
Chemistry, Physical
Mohcine Missioui, Hassane Lgaz, Walid Guerrab, Han-seung Lee, Ismail Warad, Joel T. Mague, Ismat H. Ali, El Mokhtar Essassi, Youssef Ramli
Summary: A new quinoxaline derivative containing 1,2,3-triazole moiety was synthesized using a copper-catalyzed azide-alkyne cycloaddition click procedure. The molecular and chemical properties of the compound were analyzed through experimental and computational methods, providing insights into its crystal structures and intermolecular interactions.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Biochemistry & Molecular Biology
Rodrigo A. Lemos Silva, Demetrio A. da Silva Filho, Megan E. Moberg, Ted M. Pappenfus, Daron E. Janzen
Summary: X-ray structural determinations and computational studies were used to investigate halogen interactions in two halogenated oxindoles. Comparative analyses of interaction energy and properties were carried out for different types of interactions, revealing possible pathways for intermolecular interactions through electron density and molecular electrostatic potential analyses.
Article
Biochemistry & Molecular Biology
Xinying Li, Zhen-duo Geng
JOURNAL OF MOLECULAR MODELING
(2015)
Article
Chemistry, Physical
Xinying Li, Junxia Cai
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2016)
Article
Materials Science, Multidisciplinary
Li Xinying
MATERIALS RESEARCH EXPRESS
(2016)
Article
Biochemistry & Molecular Biology
Li Xinying
JOURNAL OF MOLECULAR MODELING
(2017)
Article
Chemistry, Physical
Li Xinying, Cai Junxia
Article
Chemistry, Multidisciplinary
Xinying Li
Article
Chemistry, Physical
Xinying Li, Xue Cao
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2018)
Article
Biochemistry & Molecular Biology
Xinying Li
JOURNAL OF MOLECULAR MODELING
(2018)
Article
Chemistry, Inorganic & Nuclear
Li Xinying, Cao Xue
JOURNAL OF CLUSTER SCIENCE
(2014)
Article
Chemistry, Multidisciplinary
Xinying Li
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2014)
Article
Chemistry, Physical
Xinying Li, Xue Cao
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2018)
Article
Optics
Xin Ying Li, Xue Cao
EUROPEAN PHYSICAL JOURNAL D
(2019)
Article
Biochemistry & Molecular Biology
Li Xinying, Cao Xue
JOURNAL OF MOLECULAR MODELING
(2019)
Article
Physics, Multidisciplinary
Xinying Li
Summary: CCSD(T) calculations on H2S horizontal ellipsis X (X = N-2, CO, CS and SiO) series provide reliable structures, energy properties, and covalency of hydrogen bonds (HB). Symmetry adapted perturbation theory analysis demonstrates the dominant role of electrostatic interactions for the relatively stronger HBs, while the dispersion demonstrates the attraction of the very weak HB of H2S horizontal ellipsis N-2. The covalent character is analyzed by AIM theory and topological analysis on electron density functions, indicating the very weak strength of HBs with a non-covalent character.