Theoretical calculations of intramolecular hydrogen bond of the 2-Amino-2, 4, 6-cycloheptatrien-1-one in the gas phase and solution: Substituent effects and their positions

Spectroscopic (FT-IR, FT-Raman), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of N -[(4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide by density functional methods

(2017) Tomy Joseph et al.   Arabian Journal of Chemistry

Excited state intramolecular proton transfer (ESIPT) of 6-amino-2-(2′-hydroxyphenyl)benzoxazole in dichloromethane and methanol: A TD-DFT quantum chemical study

(2016) Chaozheng Li et al.   JOURNAL OF LUMINESCENCE

A theoretical study on the characteristics of the intermolecular interactions in the active site of human androsterone sulphotransferase: DFT calculations of NQR and NMR parameters and QTAIM analysis

(2016) Elahe K. Astani et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

The analysis of structural and electronic properties for assessment of intramolecular hydrogen bond (IMHB) interaction: a comprehensive study into the effect of substitution on intramolecular hydrogen bond of 4-nitropyridine-3-thiol in ground and electronic excited state

(2013) Heidar Raissi et al.   STRUCTURAL CHEMISTRY

Hydrogen Bonding in the Electronic Excited State

(2011) Guang-Jiu Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH

σ- andπ-electron contributions to the substituent effect: natural population analysis

(2009) Wojciech P. Ozimiński et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

Direct Observation of Hydrogen-Bond Exchange within a Single Water Dimer

(2008) T. Kumagai et al.   PHYSICAL REVIEW LETTERS