Quantum chemical study on influence of intermolecular hydrogen bonding on the geometry, the atomic charges and the vibrational dynamics of 2,6-dichlorobenzonitrile

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 121, Issue , 2014, Pages 464-482

  Agarwal, Parag ^a   Bee, Saba ^b   Gupta, Archana ^b   Tandon, Poonam ^a   Rastogi, V K ^c   Mishra, Soni ^d   Rawat, Poonam ^a  

^a UNIVERSITY OF LUCKNOW   (India)

^b M J P ROHILKHAND UNIVERSITY   (India)

^c Aryan Institute of Technology   (India)

^d INDIAN INSTITUTE OF SCIENCE   (India)

Author keywords

BSSE; DFT; Excited state dynamics; Intermolecular interactions; Vibrational spectroscopy

Indexed keywords

ATOMS; CHEMICAL ANALYSIS; DENSITY FUNCTIONAL THEORY; EXCITED STATES; GEOMETRY; GROUND STATE; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS; MONOMERS; NUCLEAR MAGNETIC RESONANCE; OLIGOMERS; POTENTIAL ENERGY; QUANTUM CHEMISTRY; ULTRAVIOLET SPECTROSCOPY; URANIUM METALLOGRAPHY; VANADIUM METALLOGRAPHY; VIBRATIONAL SPECTROSCOPY;

BSSE; EXCITED-STATE DYNAMICS; HARMONIC VIBRATIONAL FREQUENCIES; INTERMOLECULAR INTERACTION ENERGIES; INTERMOLECULAR INTERACTIONS; MOLECULAR ELECTROSTATIC POTENTIALS; NUCLEAR MAGNETIC RESONANCE CHEMICAL SHIFTS; TIME DEPENDENT DENSITY FUNCTIONAL THEORY;

HYDROGEN BONDS;

DICHLOBANIL; METHANOL; NITRILE;

ARTICLE; BSSE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; DFT; DIFFERENTIAL SCANNING CALORIMETRY; EXCITED STATE DYNAMICS; HYDROGEN BOND; INFRARED SPECTROSCOPY; INTERMOLECULAR INTERACTIONS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; QUANTUM THEORY; RAMAN SPECTROMETRY; SOLUTION AND SOLUBILITY; STATIC ELECTRICITY; THERMODYNAMICS; ULTRAVIOLET SPECTROPHOTOMETRY; VIBRATION; VIBRATIONAL SPECTROSCOPY;

BSSE; DFT; EXCITED STATE DYNAMICS; INTERMOLECULAR INTERACTIONS; VIBRATIONAL SPECTROSCOPY;

CALORIMETRY, DIFFERENTIAL SCANNING; HYDROGEN BONDING; MAGNETIC RESONANCE SPECTROSCOPY; METHANOL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; NITRILES; QUANTUM THEORY; SOLUTIONS; SPECTROPHOTOMETRY, ULTRAVIOLET; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; SPECTRUM ANALYSIS, RAMAN; STATIC ELECTRICITY; THERMODYNAMICS; VIBRATION;

EID: 84888173248     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2013.10.104     Document Type: Article

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