A Theoretical Study of Excited State Proton Transfer Reaction of 3-Hydroxypicolinamide

Chem. J. Chinese Universities ›› 1992, Vol. 13 ›› Issue (12): 1577.

• Articles • Previous Articles Next Articles

A Theoretical Study of Excited State Proton Transfer Reaction of 3-Hydroxypicolinamide

XU Weng-Guo, FENG Ji-Kang, SUN Jia-Zhong

Department of Chemistry, Jilin University, Changchan, 130023

Received:1991-12-05 Revised:1992-10-24 Online:1992-12-24 Published:1992-12-24

Abstract

Abstract: Using AM1 and INDO/SDCI method,a theoretical study of excited-state proton transfer reaction of 3-hydroxypicolinamide has been done.We get the potential energy surface,barrier,transition state and assign the spectra of related compounds theoretically,all calculated results are in good agreement with experiments.Then the mechanism of photochemical reaction and the possibility of applications are discussed.

Key words: 3-Hydroxypicolinamide, Excited-state proton transfer reaction, Configuration interaction

TrendMD:

XU Weng-Guo, FENG Ji-Kang, SUN Jia-Zhong . A Theoretical Study of Excited State Proton Transfer Reaction of 3-Hydroxypicolinamide[J]. Chem. J. Chinese Universities, 1992, 13(12): 1577.

[1]	GAI Zhi-Qiang, YU Jun-Hua, YAN Bing, YU Xin, LI Rui, PAN Shou-Fu, FENG We, .... Ab Initio Calculation of Transition Moment in Ar-S₂(B³Σ_u^-→X³Σ_g*^-) Complex [J]. Chem. J. Chinese Universities, 2010, 31(7): 1442.
[2]	WANG Hui-Ping, BAI Fu-Quan, ZHENG Qing-Chuan, ZHAO Zeng-Xia, ZHANG Hong-Xing*. Theoretical Investigation on the Changes of Structures and Properties Caused by the Different Link Form in Bicarbazoles [J]. Chem. J. Chinese Universities, 2009, 30(12): 2434.
[3]	SONG Ling-Chun, WU Wei, CAO Ze-Xing, ZHANG Qian-Er . Configuration Interaction in Valence Bond Theory [J]. Chem. J. Chinese Universities, 2001, 22(11): 1896.
[4]	KE Yang-Chuan, FENG Ji-Kang, REN Ai-Min, ZHENG Yu-Bin, WU Zhong-Wen. Conformation and Polarization for Monodisperse Oligomers and Polymers of Poly(aryl ether ketone)s in Solution [J]. Chem. J. Chinese Universities, 1997, 18(3): 418.
[5]	FENG Ji-Kang, TENG Qi-Wen, XU Wen-Guo, LI Zhi-Ru, SUN Chia-Chung. A Theoretical Study of Excited-State Proton Transfer Reaction of Salicylic Acid and Its Solvent Effect [J]. Chem. J. Chinese Universities, 1993, 14(4): 527.
[6]	Feng Ji-kang, Gao Xu-ling, Li Jun, Sun Jia-zhong. The Effect of Charge Transfer Between Substituted Groups on Molecular Nonlinear Second-Order Optical Susceptibilities [J]. Chem. J. Chinese Universities, 1991, 12(6): 819.
[7]	Li Jun, Feng Ji-kang, Li Zhi-ru, Wang Zhi-zhong. A Theoretical Study on the Electronic Structure and UV Spectrum of Footballene [J]. Chem. J. Chinese Universities, 1991, 12(6): 787.
[8]	Hou Dong-yan, Gao Zhi-ming, Wu Tong-hao. The Influence of Ligand Oxygen Atom on the Electronic Structure of 7-Chloro-4-Quinolinol Structural Unit [J]. Chem. J. Chinese Universities, 1991, 12(10): 1403.

A Theoretical Study of Excited State Proton Transfer Reaction of 3-Hydroxypicolinamide

PDF (PC)

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 8

Recommended Articles

Metrics

Comments