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Số người truy cập: 107,040,172

 Substituent effects on the N–H bond dissociation enthalpies, ionization energies, acidities, and radical scavenging behavior of 3,7-disubstituted phenoxazines and 3,7-disubstituted phenothiazines (SCIE)
Tác giả hoặc Nhóm tác giả: Pham Thi Thu Thao, Binh Thuc Tran, Nguyen Minh Thong*, Duong Tuan Quang, Nguyen Khoa Hien, Minh Tho Nguyen, and Pham Cam Nam*
Nơi đăng: ACS Omega; Số: 5(42);Từ->đến trang: 27572–27581;Năm: 2020
Lĩnh vực: Tự nhiên; Loại: Bài báo khoa học; Thể loại: Quốc tế
TÓM TẮT
The substituent effects on the N–H bond dissociation enthalpies (BDE), ionization energies (IE), acidities (proton affinity, PA), and radical scavenging behavior of 3,7-disubstituted phenoxazines (PhozNHs) and 3,7-disubstituted phenothiazines (PhtzNHs) were determined using density functional theory, with the M05-2X functional in conjunction with the 6-311++G(d,p) basis set. These thermochemical parameters calculated in both gas phase and benzene solution with respect to the changes in several different substituents including halogen, electron-withdrawing, and electron-donating groups at both 3 and 7 positions in both PhozNHs and PhtzNHs systems were analyzed in terms of the inherent relationships between them with some quantitative substituent effect parameters. The kinetic rate constants of hydrogen-atom exchange reactions between PhozNH and PhtzNH derivatives with the HOO• radical were also calculated, and the effects of the substituents on the kinetic behaviors of these reactions were thereby quantitatively evaluated
ABSTRACT
The substituent effects on the N–H bond dissociation enthalpies (BDE), ionization energies (IE), acidities (proton affinity, PA), and radical scavenging behavior of 3,7-disubstituted phenoxazines (PhozNHs) and 3,7-disubstituted phenothiazines (PhtzNHs) were determined using density functional theory, with the M05-2X functional in conjunction with the 6-311++G(d,p) basis set. These thermochemical parameters calculated in both gas phase and benzene solution with respect to the changes in several different substituents including halogen, electron-withdrawing, and electron-donating groups at both 3 and 7 positions in both PhozNHs and PhtzNHs systems were analyzed in terms of the inherent relationships between them with some quantitative substituent effect parameters. The kinetic rate constants of hydrogen-atom exchange reactions between PhozNH and PhtzNH derivatives with the HOO• radical were also calculated, and the effects of the substituents on the kinetic behaviors of these reactions were thereby quantitatively evaluated
[ acsomega.0c04144.pdf ]
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