Modeling of molecular charge distribution on the basis of experimental infrared intensities and first-principles calculations: the case of CH bonds
DFT calculations are used to predict CH stretching infrared (IR) intensities for about 50 small
molecules. B3LYP and PBE1PBE functionals and different basis sets are tested to obtain the …
molecules. B3LYP and PBE1PBE functionals and different basis sets are tested to obtain the …
Infrared intensities and charge mobility in hydrogen bonded complexes
The analytical model for the study of charge mobility in the molecules presented by
Galimberti et al.[J. Chem. Phys. 138, 164115 (2013)] is applied to hydrogen bonded planar …
Galimberti et al.[J. Chem. Phys. 138, 164115 (2013)] is applied to hydrogen bonded planar …
Atomic charges from IR intensity parameters: theory, implementation and application
A computational method to extract atomic charges (IR charges) from DFT/ab initio-computed
atomic polar tensors is presented and compared with commonly available population …
atomic polar tensors is presented and compared with commonly available population …
Regulating Function of Methyl Group in Strength of CH⊙⊙⊙ O Hydrogen Bond: A High-Level Ab Initio Study
Q Li, X An, F Luan, W Li, B Gong… - The Journal of Physical …, 2008 - ACS Publications
An ab initio computational study of the regulating function of the methyl group in the strength
of the CH⊙⊙⊙ O hydrogen bond (HB) with XC⋮ C− H (X= H, CH3, F) as a HB donor and …
of the CH⊙⊙⊙ O hydrogen bond (HB) with XC⋮ C− H (X= H, CH3, F) as a HB donor and …
Density Functional Method Study on the Cooperativity of Intermolecular H-bonding and π-π+ Stacking Interactions in Thymine-[Cnmim]Br (n = 2, 4, 6, 8, 10) …
Y Wang, C Dai, W Huang, T Ni, J Cao, J Pang, H Wei… - Molecules, 2022 - mdpi.com
The exploration of the ionic liquids' mechanism of action on nucleobase's structure and
properties is still limited. In this work, the binding model of the 1-alkyl-3-methylimidazolium …
properties is still limited. In this work, the binding model of the 1-alkyl-3-methylimidazolium …
Charge mobility in molecules: charge fluxes from second derivatives of the molecular dipole
On the basis of the analytical model previously suggested by Dinur, we discuss here a
method for the calculation of vibrational charge fluxes in planar molecules, obtained as …
method for the calculation of vibrational charge fluxes in planar molecules, obtained as …
Effect of alkyl substitution on H-bond strength of substituted amide-alcohol complexes
The effect of alkyl substitution (CH 3, C 2 H 5, nC 3 H 7, iC 3 H 7, and tC 4 H 9) on the
hydrogen bond strengths (H-bond) of substituted amide-alcohol complexes has been …
hydrogen bond strengths (H-bond) of substituted amide-alcohol complexes has been …
Molecular charge distribution and charge fluxes from Atomic Polar Tensors: The case of OH bonds
An analytical model based on the Equilibrium Charges and Charge Fluxes (ECCF) theory is
presented for the determination of the molecular charge distribution and its mobility on the …
presented for the determination of the molecular charge distribution and its mobility on the …
A theoretical study on unusual intermolecular T-shaped X–H...π interactions between the singlet state HB=BH and HF, HCl, HCN or H2C2
F Ren, D Cao, W Wang, J Ren, S Hou… - Journal of molecular …, 2009 - Springer
The unusual T-shaped X–H... π hydrogen bonds are found between the B= B double bond
of the singlet state HB= BH and the acid hydrogen of HF, HCl, HCN and H 2 C 2 using MP2 …
of the singlet state HB= BH and the acid hydrogen of HF, HCl, HCN and H 2 C 2 using MP2 …
Unusual intermolecular T-shaped X–H… π interactions between CH3CN/CH3NC and H2O, NH3 or C2H2: A B3LYP and MP2 theoretical study
D Cao, X Feng, J Wang, Y Li, Z Hu, S Chen - Journal of Molecular …, 2008 - Elsevier
The four types of unusual T-shaped X–H… π hydrogen bonds, which are O–H… CN, O–H…
NC, N–H… CN and C–H… NC, are found using B3LYP and MP2 methods at 6-311++ G …
NC, N–H… CN and C–H… NC, are found using B3LYP and MP2 methods at 6-311++ G …