A theoretical study of molecular structure and potential energy surface for various substituents substituted 3-phenylthiophene

Structural parameters and potential energy curves were calculated for 3-(4-chlorophenyl) thiophene (CPT), 3-(4-trifluoromethylphenyl)thiophene (TFMPT) and 3-(4-methylphenyl)thiophene (MPT) at the HF/6-31++G**, HF/6-311++G**, B3LYP/6-31++G** and B3LYP/6-311++G** level of theory using Gaussian 03 prog...

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Bibliographic Details
Main Authors: Ugurlu, G, Kasap, E, Ozisik, H, Kantarci, Z
Format: Conference Proceeding
Language:English
Online Access:Get full text
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Summary:Structural parameters and potential energy curves were calculated for 3-(4-chlorophenyl) thiophene (CPT), 3-(4-trifluoromethylphenyl)thiophene (TFMPT) and 3-(4-methylphenyl)thiophene (MPT) at the HF/6-31++G**, HF/6-311++G**, B3LYP/6-31++G** and B3LYP/6-311++G** level of theory using Gaussian 03 program packages. The global energy minimum of each potential energy surface (PES) was referred to as zero. The potential energy curves, calculated by B3LYP/6-311++G** level of theory of CPT and MPT molecules, have similar characteristic.
ISSN:0094-243X
DOI:10.1063/1.2733313