scholarly journals Experimental and Theoretical Investigation of Molecular Structure and Vibrational Frequencies of 3-Cyano-7-hydroxycoumarin by Density Functional Theory

2017 ◽  
Vol 21 (3) ◽  
pp. 767
Author(s):  
Adnan SAĞLAM
Keyword(s):  
Molecular Structure ◽  
Density Functional Theory ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Vibrational Frequencies ◽  
Functional Theory

Density Functional Theory and ab initio Hartree-Fock Calculations of Molecular Structure and Vibrational Spectra of Anilinium Nitrate

2008 ◽  
Vol 63 (10-11) ◽  
pp. 712-720 ◽  
Author(s):  
Davut Avcı ◽  
Adil Başoğlu ◽  
Yusuf Atalay
Keyword(s):  
Molecular Structure ◽  
Density Functional Theory ◽  
Density Functional ◽  
Molecular Geometry ◽  
Vibrational Frequencies ◽  
Basis Set ◽  
Dft Methods ◽  
Functional Theory ◽  
Hartree Fock ◽  
Infrared Intensities

The molecular geometry, vibrational frequencies, infrared intensities, Raman scattering activities and several thermodynamic parameters of anilinium nitrate in the ground state have been calculated by both Hartree-Fock (HF) and three density functional theory (DFT) methods (B3LYP, BLYP and B3PW91) using the 6-31G(d) basis set. The results of the optimized molecular structure are presented and compared with the experimental X-ray structure. The optimized geometric bond lengths are described very well by the HF method while bond angles are reproduced more accurately by the DFT methods. Comparison between the observed fundamental vibrational frequencies of anilinium nitrate and the results of DFT and HF methods indicates that B3LYP is superior to the scaled HF, BLYP and B3PW91 approaches for molecular vibrational problems. The computed vibrational frequencies are used to determine the types of molecular motions associated with each of the experimental bands observed. In addition, calculated results are related to the linear correlation plot of computed data versus experimental geometric parameters and IR data.

Photophysical Properties of N-Methyl and N-Acetyl Substituted Alloxazine: A Theoretical Investigation

2021 ◽  
Author(s):  
Huimin Guo ◽  
Xiaolin Ma ◽  
Zhiwen Lei ◽  
Yang Qiu ◽  
Bernhard Dick ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Photophysical Properties ◽  
Time Dependent ◽  
Functional Theory ◽  
Td Dft ◽  
Dependent Density

The electronic structure and photophysical properties of a series of N-Methyl and N-Acetyl substituted alloxazine (AZs) were investigated with extensive density functional theory (DFT) and time-dependent density functional theory (TD-DFT)...

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