Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy p. 959 - 968 (1997)
Update date:2022-08-04
Topics:
Rostkowska, Hanna
Nowak, Maciej J.
Lapinski, Leszek
Smith, Dayle
Adamowicz, Ludwik
The infrared spectra of 3,4-dihydroxy-3-cyclobutene-1,2-dione (squaric acid) isolated in low-temperature Ar and N2 matrices are reported. The comparison of the experimental spectra with those theoretically calculated at HF/6-31 + + G**, MP2/6-31G** and DFT(B3-LYP)/6-31 + +G** levels shows that the molecules of the compound isolated in low-temperature matrix adopt the structure with C2v symmetry. This structure is different from the one which was found in the crystal. Theoretical calculations of relative energies of C2v and Cs structures predict the C2v conformation to be lower in energy by 8 kJ mol-1. Good agreement between the experimental and theoretical spectra allowed for a reliable assignment of the observed IR absorption bands.
View MoreNantong Auxin Electronic Technology Co., LTD
Contact:86-513-88760026
Address:NO.5-1, Aoxin Road, Haian Hi-tech Development Zone, Jiangsu Province, China
Suzhou Sinosun Imp.&Exp. Corporation
website:http://www.szsinosun.com
Contact:+86-512-63488895,63488616
Address:No.758 East Jiangling Road Wujiang Economic & Technological Developmenty Zone Jiangsu China
Shandong Loyal Chemical industrial Co.,Ltd
Contact:0533-7451788
Address:Linzi Chemical Industrial Park, Zibo, Shandong Province
Contact:+86-511-88790000
Address:338 North Yushan Rd, Zhenjiang, Jiangsu 212016
Hubei Onward Bio-Development Co., Ltd.
Contact:+86-718-8417012
Address:No.517,Shizhou Avenue,Enshi City,Hubei Province,China,445002
Doi:10.1016/j.bmcl.2014.03.053
(2014)Doi:10.1021/ja502275w
(2014)Doi:10.1039/DT9940003039
(1994)Doi:10.1016/j.molcata.2014.02.025
(2014)Doi:10.1246/bcsj.20130267
(2014)Doi:10.1021/jacs.9b04800
(2019)