Quantum chemical calculations on the geometrical, conformational, spectroscopic and nonlinear optical parameters of 5-(2-Chloroethyl)-2,4- dichloro-6-methylpyrimidine

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 129, Issue , 2014, Pages 219-226

  Gümüş, Hacer Pir ^a   Tamer, Ömer ^a   Avci, Davut ^a   Atalay, Yusuf ^a  

^a SAKARYA UNIVERSITY   (Turkey)

Author keywords

5 (2 Chloroethyl) 2,4 dichloro 6 methylpyrimidine; Conformational analysis; HF and DFT calculations; NBO and NLO analysis

Indexed keywords

CALCULATIONS; CHEMICAL BONDS; CHEMICAL SHIFT; DENSITY FUNCTIONAL THEORY; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; QUANTUM CHEMISTRY;

5-(2-CHLOROETHYL)-2,4-DICHLORO-6-METHYLPYRIMIDINE; CONFORMATIONAL ANALYSIS; FIRST-ORDER HYPERPOLARIZABILITY; HF AND DFT CALCULATIONS; HIGHEST OCCUPIED MOLECULAR ORBITAL; LOWEST UNOCCUPIED MOLECULAR ORBITAL; NATURAL BOND ORBITAL ANALYSIS; NBO AND NLO ANALYSIS;

CONFORMATIONS;

PYRIMIDINE DERIVATIVE;

CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; HALOGENATION; METHYLATION; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; QUANTUM THEORY;

HALOGENATION; MAGNETIC RESONANCE SPECTROSCOPY; METHYLATION; MODELS, MOLECULAR; MOLECULAR CONFORMATION; PYRIMIDINES; QUANTUM THEORY;

EID: 84898608312     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2014.03.031     Document Type: Article

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