Theoretical investigation on the non-linear optical properties, vibrational spectroscopy and frontier molecular orbital of (E)-2-cyano-3-(3-hydroxyphenyl)acrylamide molecule
Abstract
The vibrational frequencies of (E)-2-cyano-3-(3-hydroxyphenyl)acrylamide (HB-CA) in the ground state have been calculated using density functional method (B3LYP) with B3LYP/6-311++G(d,p) basis set. The analysis of natural bond orbital was also performed. The IR spectra were obtained and interpreted by means of potential energies distributions (PEDs) using MOLVIB program. In addition, the results show that there exists Csbnd H⋯O hydrogen bond in the title compound, which is confirmed by the natural bond orbital analysis. The predicted NLO properties show that the title compound is a good candidate as nonlinear optical material. The analysis of frontier molecular orbitals shows that HB-CA has high excitation energies, good stability and high chemical hardness. The analysis of MEP map shows the negative and the positive potential sites.
- Publication:
-
Spectrochimica Acta Part A: Molecular Spectroscopy
- Pub Date:
- February 2015
- DOI:
- 10.1016/j.saa.2014.08.036
- Bibcode:
- 2015AcSpA.137..321X
- Keywords:
-
- (E)-2-cyano-3-(3-hydroxyphenyl)acrylamide;
- IR spectra;
- NBO analysis;
- Frontier molecular orbital;
- DFT