Quantitative structure-retention relationship for gas chromatography of polychlorinated naphthalenes by ab initio quantummechanical calculations and a Cl substitution position method

QSAR and Combinatorial Science

Volumn 25, Issue 1, 2006, Pages 7-14

  Zhai, Zhi Cai ^a   Wang, Zun Yao ^a,b   Chen, Shu Da ^a  

^a JIAXING UNIVERSITY   (China)

^b YANCHENG INSTITUTE OF TECHNOLOGY   (China)

Author keywords

Ab initio; Molecular descriptors; Polychlorinated naphthalene (PCN); Quantitative structure retention relationship (QSRR); Relative position of Cl substitution; Retention indices (RIs)

Indexed keywords

CHLORINE; GAS CHROMATOGRAPHY;

AB INITIO; MOLECULAR DESCRIPTORS; POLYCHLORINATED NAPHTHALENE; POLYCHLORINATED NAPHTHALENES; QUANTITATIVE STRUCTURE-RETENTION RELATIONSHIP; RELATIVE POSITION OF CL SUBSTITUTION; RELATIVE POSITIONS; RETENTION INDEX;

LINEAR REGRESSION;

POLYCHLORINATED NAPHTHALENE;

AB INITIO CALCULATION; ARTICLE; CHLORINATION; DIPOLE; ELECTRON; ENERGY; GAS CHROMATOGRAPHY; KINETICS; MOLECULAR MODEL; PREDICTION; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; QUANTUM MECHANICS;

EID: 31944437218     PISSN: 1611020X     EISSN: 16110218     Source Type: Journal    
DOI: 10.1002/qsar.200530111     Document Type: Article

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