Theoretical study of 1-(4-hexylcyclohexyl)-4-isothiocyanatobenzene: Molecular properties and spectral characteristics

Journal of Molecular Modeling

Volumn 15, Issue 8, 2009, Pages 935-943

  Szaleniec, Maciej ^a   Tokarz Sobieraj, Renata ^a   Witko, Wacław ^b  

^a INSTITUTE OF CATALYSIS AND SURFACE CHEMISTRY   (Poland)

^b INSTITUTE OF NUCLEAR PHYSICS   (Poland)

Author keywords

4 (Trans 4 hexylcyclohexyl) isothiocyanatobenzene; Density functional theory; Infra red; Molecular mechanics; Van der Waals

Indexed keywords

1 (4 HEXYLCYCLOHEXYL) 4 ISOTHIOCYANATOBENZENE; ISOTHIOCYANIC ACID DERIVATIVE; UNCLASSIFIED DRUG;

ARTICLE; CALCULATION; CIS ISOMER; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; DIMERIZATION; DIPOLE; INFRARED SPECTROMETRY; MOLECULAR INTERACTION; MOLECULAR MECHANICS; PRIORITY JOURNAL; STRUCTURE ANALYSIS; THEORETICAL STUDY; TRANS ISOMER;

BENZENE DERIVATIVES; CYCLOHEXANES; DIMERIZATION; ISOTHIOCYANATES; LIQUID CRYSTALS; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; MOLECULAR STRUCTURE; SPECTROPHOTOMETRY, INFRARED; THERMODYNAMICS;

EID: 67649550144     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-008-0450-5     Document Type: Article

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