Journal of Physical Organic Chemistry p. 47 - 53 (1995)
Update date:2022-08-11
Topics:
Yu, T.
Mebel, A. M.
Lin, M. C.
The association of C6H5O with NO was studied with the cavity-ring-down method by directly monitoring the decay of C6H5O in the presence of varying, excess amounts of NO.The bimolecular rate constant determined in the temperature range 297-373 K can be effectively represented by k1=10-12.12+/-0.24e(194+/-185)/T cm3 molecule-1 with a negative activation energy of 0.8 kcal mol-1 (1 kcal=4.184 kJ).In order to understand better the mechanism of the reaction, ab initio molecular orbital calculations were also carried out at the MP4(SDQ)/6-31G* level of theory using the HF optimized geometries.The molecular structures and energetics of five C6H5N1O2 isomers were calculated.Among them, the most likely and stable association product, phenyl nitrite (C6H5ONO), was found to be 17 kcal mol-1 below the reactants, C6H5O+NO.Combining the measured rate constant and the calculated equilibrium constant for the association reaction, C6H5O+NO=C6H5ONO the rate constant for the unimolecular decomposition of C6H5ONO was obtained as k-1=4.6*1015E-8580/T s-1.The relatively large frequency factor suggests that a loose transition state was involved in the reaction, akin to those of its alkyl analogs (RONO, R=CH3, C2H5, etc.).
View MoreBeijing Mediking Biopharm Co., Ltd.
Contact:+86-10-89753524/81760121/81769521
Address:Hongxianghong Incubator, Beiqijia Town, Changping district, Beijing, China
Hubei Xinghuo Chemical Co., Ltd.,
Contact:13925817279 13907299441
Address:Xinghuo Fine Chemistry Industrial Park, Xiaochang County, Hubei Province, China
Daqing E-shine Chemical Co.,LTD
Contact:0086-024-31285112
Address:Hongweiyuan area, Ranghulu district
Contact:+36(21)2523420
Address:Head office: 1102 Budapest, SZENT LASZLO TER 24/B. 1/1., HUNGARY / CHINA
SHANGHAI SYSTEAM BIOCHEM CO., LTD
website:http://www.systeambc.com
Contact:86-021-58380978
Address:Building 87,Lane 669, Dong Jing Road Shanghai,P.R.China
Doi:10.1248/cpb.c12-01034
(2013)Doi:10.1016/j.jphotochem.2017.03.012
(2017)Doi:10.1016/j.dyepig.2021.109778
(2021)Doi:10.1016/j.jorganchem.2010.08.052
(2011)Doi:10.1080/14756366.2018.1484733
(2018)Doi:10.1039/c39890000816
(1989)