caa a22 4500 445328444 CHVBK 20180317142729.0 cr unu---uuuuu 170323e20110901xx s 000 0 eng 10.1007/s10953-011-9729-8 doi (NATIONALLICENCE)springer-10.1007/s10953-011-9729-8 DFT-PCM Study of the Bond Dissociation Energies of N-nitrosoindole Compounds in Acetonitrile [Elektronische Daten] [Xiao Li, Zhen Li, Xian Zhang] Quantum chemical calculations are used to estimate the equilibrium N-NO bond dissociation energies (BDEs) in acetonitrile (MeCN) for seven N-nitrosoindole compounds. These compounds are studied by employing the hybrid density functional theory (B3LYP, B3P86 and B3PW91) methods together with 6-31G∗∗ basis sets. The obtained results are compared with the available experimental results. It is demonstrated that the B3PW91 method is the best of these methods to compute the bond dissociation energies of N-nitrosoindole compounds. The solvent effects on the BDEs of the N-NO bond are analyzed and it is shown that the N-NO BDEs in a vacuum, computed by the B3LYP method, are the closest to the computed values in MeCN and the average solvent effect is 4.0kJ⋅mol−1. The substituent effects on the N-NO BDEs were further analyzed and it is found that the N-NO BDE increases with increments of the Hammett constants of substituent groups on the benzene ring for N-nitrosoindole compounds, except the compound with 5-NO2−C8H5N-NO. Finally, N-nitrosoindole compounds and the other NO-donors (N-nitroso compounds) are compared. Springer Science+Business Media, LLC, 2011 Density functional theory nationallicence Polarized continuum model nationallicence N-nitrosoindole compounds nationallicence Bond dissociation energy nationallicence Li Xiao College of Physics and Engineering, Henan University of Science and Technology, 471003, Luoyang, P.R. China aut Li Zhen School of Mathematics and Statistics, Henan University of Science and Technology, 471003, Luoyang, P.R. China aut Zhang Xian College of Physics and Information Engineering, Henan Normal University, 453007, Xinxiang, P.R. China aut Journal of Solution Chemistry Springer US; http://www.springer-ny.com 40/8(2011-09-01), 1399-1407 0095-9782 40:8<1399 2011 40 10953 https://doi.org/10.1007/s10953-011-9729-8 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10953-011-9729-8 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Li Xiao College of Physics and Engineering, Henan University of Science and Technology, 471003, Luoyang, P.R. China aut NATIONALLICENCE 700 1- Li Zhen School of Mathematics and Statistics, Henan University of Science and Technology, 471003, Luoyang, P.R. China aut NATIONALLICENCE 700 1- Zhang Xian College of Physics and Information Engineering, Henan Normal University, 453007, Xinxiang, P.R. China aut NATIONALLICENCE 773 0- Journal of Solution Chemistry Springer US; http://www.springer-ny.com 40/8(2011-09-01), 1399-1407 0095-9782 40:8<1399 2011 40 10953 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer