Structural Chemistry p. 681 - 690 (2011)
Update date:2022-08-03
Topics:
Alpaslan, Goekhan
MacIt, Mustafa
Erdoenmez, Ahmet
Bueyuekguengoer, Orhan
The Schiff base compound (Z)-1-((4-phenylamino)phenylamino)methylene) naphthalen-2(1H)-one has been synthesized and characterized by IR, UV-Vis, and X-ray single-crystal determination. Molecular geometry from X-ray experiment of the title compound in the ground state have been compared using the Hartree-Fock (HF) and density functional method (B3LYP) with 6-31G(d,p) basis set. Calculated results show that density functional theory DFT and HF can well reproduce the structure of the title compound. Using the time-dependent density functional theory (TD-DFT) and Hartree-Fock (TD-HF) methods, electronic absorption spectra of the title compound have been predicted and a good agreement with the TD-DFT method and experimental ones is determined. The energetic behavior of the title compound in solvent media has been examined using B3LYP method with the 6-31G(d,p) basis set by applying the polarizable continuum model (PCM). The total energy of the title compound decreases with increasing polarity of the solvent. In addition, DFT calculations of the title compound, molecular electrostatic potential (MEP), natural bond orbital analysis (NBO), and non-linear optical (NLO) properties were performed at B3LYP/6-31G(d,p) level of theory. Springer Science+Business Media, LLC 2011.
View MoreContact:0512-63006287
Address:no.88.YISHENG Road,etdz-WUJIANG,SUZHOU,CHINA
Zhejiang PRIMAR Import & Export Trade Co., Ltd.
Contact:86-570-3630818
Address:No.1Puzhuyuan,Quhua,Zhejiang Province,China324004
CGeneTech (Suzhou, China) Co., Ltd.
Contact:+86-512-62956962
Address:Room 101,Bld C11,218 Xinghu Rd.,Suzhou industrial Park
Contact:+86-571-87010026
Address:202, Zhenhua Road,
Chengdu King-tiger Pharm-chem. Tech. Co., Ltd
Contact:028-85317716
Address:Tianfu Life Science Park, No. 88 South Keyuan Road, Gaoxin District, Chengdu City, Sichuan Province, PRC.
Doi:10.1107/S0108270110046950
(2011)Doi:10.1021/jo00002a022
(1991)Doi:10.1016/S0957-4166(00)86327-2
(1990)Doi:10.1021/ol201320v
(2011)Doi:10.1039/c8ob00583d
(2018)Doi:10.1039/c5cc02677f
(2015)