Molecular structure and charge transfer contributions to nonlinear optical property of 2-Methyl-4-nitroaniline: A DFT study

Frontier Orbitals and Organic Chemical Reactions

Journal of Molecular Structure · 1979 · 3.4K citations

Natural Sciences, Organic Chemistry, Reactivity (Chemistry) +4

Vibrational spectra of monothiocarbamates-II. IR and Raman spectra, vibrational assignment, conformational analysis and ab initio calculations of S-methyl-N,N-dimethylthiocarbamate

G. Keresztury, S. Holly, G. Besenyei et al. · Spectrochimica Acta Part A Molecular Spectroscopy · 1993 · 913 citations

Molecular Spectroscopy, Vibrational Spectra, Vibrational Assignment +9

Spectroscopic investigations and quantum chemical computational study of (E)-4-methoxy-2-[(p-tolylimino)methyl]phenol

Başak Koşar, Ç. Albayrak · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2010 · 689 citations

Engineering, Natural Sciences, Organic Chemistry +6

Structural conformation and vibrational spectroscopic studies of 2,6‐bis(<i>p</i>‐<i>N</i>,<i>N</i>‐dimethyl benzylidene)cyclohexanone using density functional theory

C. James, A. Amal Raj, R. Reghunathan et al. · Journal of Raman Spectroscopy · 2006 · 502 citations

Molecular Spectroscopy, Engineering, Natural Sciences +15

First local minimum of the formic acid dimer exhibits simultaneously red-shifted O–H⋯O and improper blue-shifted C–H⋯O hydrogen bonds

Jana Vacek Chocholoušová, V. S̆pirko, Pavel Hobza · Physical Chemistry Chemical Physics · 2003 · 431 citations

Electron Density, Local Minimum, Engineering +15