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Vibrational Spectroscopic, NMR Parameters and Electronic Properties of Three 3-phenylthiophene Derivatives via Density Functional Theory

Vibrational Spectroscopic, NMR Parameters and Electronic Properties of Three 3-phenylthiophene Derivatives via Density Functional Theory

Yuan Mei-Rong, Song Yu, Xu Yong-Jin

Springerplus. 2014 Nov 28;3:701.

PMID: 26034691

Abstract:

Quantum chemistry calculations have been performed to compute the optimized geometries, vibrational frequencies, and Mulliken Charges at B3LYP/6-31G(d) and B3LYP/6-311++G(d,p) levels for 3-(4-fluorophenyl)thiophene (FPT), 3-(4-nitrophenyl)thiophene (NPT) and 3-(4-cyanophenyl) thiophene (CPT) in the ground state. In addition, the (13)C and (1)H NMR are calculated by B3LYP/6-311++G(d,p) and B3LYP/6-311++G(2d,2p) methods. The singlet electronic excited state properties of the three compounds were investigated using the time-dependent density functional method (TD-DFT) at the B3LYP/6-311++G(d,p)//TD- B3LYP/6-311++G(d,p) level of theory. The influence of the substituted groups on C9 atom is discussed.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP2404877	3-Phenylthiophene		2404-87-7	Price

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