Comparison of conformer distributions in the crystalline state with conformational energies calculated by ab initio techniques

Journal of Computer-Aided Molecular Design

Volumn 10, Issue 3, 1996, Pages 247-254

  Allen, Frank H ^a  

^a CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE   (United Kingdom)

Author keywords

Ab initio; Cambridge Structural Database; Conformational energy

Indexed keywords

BOLTZMANN EQUATION; CALCULATIONS; CONFORMATIONS; CRYSTALLINE MATERIALS; GASES; MOLECULAR ORBITALS; POTENTIAL ENERGY;

AB INITIO; AB INITIO MOLECULAR ORBITAL CALCULATION; AB INITIO TECHNIQUES; CAMBRIDGE STRUCTURAL DATABASES; CONFORMATIONAL ENERGIES; CONFORMATIONAL PREFERENCES; CRYSTALLINE STATE; CRYSTALS STRUCTURES; GAS-PHASES; MODEL COMPOUND;

CRYSTAL STRUCTURE;

BENZENE DERIVATIVE; HYDROCARBON;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPARATIVE STUDY; CRYSTALLOGRAPHY; THERMODYNAMICS;

BENZENE DERIVATIVES; CRYSTALLOGRAPHY; HYDROCARBONS; MOLECULAR STRUCTURE; THERMODYNAMICS;

EID: 0030158210     PISSN: 0920654X     EISSN: None     Source Type: Journal    
DOI: 10.1007/BF00355046     Document Type: Article

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