Theoretical Study and Design of Phosphorescent Cyclometalated (C∧C*)PtII(acac) Complexes: The Substituent Effect Controls the Radiative and Nonradiative Decay Processes

2017 ◽  
Vol 121 (33) ◽  
pp. 6231-6242
Author(s):  
Xia Jiang ◽  
Guang-hui Chen ◽  
Min-qiang Gu ◽  
Qiang Wang ◽  
Di Wu
Keyword(s):  
Substituent Effect ◽  
Theoretical Study ◽  
Nonradiative Decay

Substituent effect on N–H bond dissociation enthalpies of carbamates: a theoretical study

2015 ◽  
Vol 93 (3) ◽  
pp. 279-288 ◽  
Author(s):  
Rupinder preet Kaur ◽  
Damanjit Kaur ◽  
Ritika Sharma
Keyword(s):  
Substituent Effect ◽  
Density Functional ◽  
Theoretical Study ◽  
Natural Bond Orbital ◽  
Stabilization Energy ◽  
Isodesmic Reactions ◽  
Bond Dissociation ◽  
Density Functional Methods ◽  
Functional Methods ◽  
Orbital Analysis

The present investigation deals with the study of the N–H bond dissociation enthalpies (BDEs) of the Y-substituted (NH2-C(=X)Y-R) and N-substituted ((R)(H)NC(=X)YH) carbamates (X, Y = O, S, Se; R = H, CH3, F, Cl, NH2), which have been evaluated using ab initio and density functional methods. The variations in N−H BDEs of these Y-substituted and N-substituted carbamates as the effect of substituent have been understood in terms of molecule stabilization energy (ME) and radical stabilization energy (RE), which have been calculated using the isodesmic reactions. The natural bond orbital analysis indicated that the electrodelocalization of the lone pairs of heteroatoms in the molecules and radicals affect the ME and RE values depending upon the type and site of substitution (whether N- or Y-). The variations in N−H BDEs depend upon the combined effect of molecule stabilization and radical stabilization by the various substituents.

Radiative and Nonradiative Decay of the BH(b3Σ-) State:  A Joint Experimental and Theoretical Study

1996 ◽  
Vol 100 (14) ◽  
pp. 5649-5653 ◽  
Author(s):  
Xin Yang ◽  
Lisa Pederson ◽  
David R. Yarkony ◽  
Paul J. Dagdigian
Keyword(s):  
Theoretical Study ◽  
Nonradiative Decay

A theoretical study on the substituent effect of DNA-photocleavage by [Ru(phen)2(6-R-dppz)]2+ (R=H, OH, and NO2)

2010 ◽  
Vol 961 (1-3) ◽  
pp. 35-41 ◽  
Author(s):  
Lian-cai Xu ◽  
Qian-shu Li ◽  
Zhi-qiang Zhang ◽  
Ti-fang Miao ◽  
Kang-cheng Zheng ◽  
...  
Keyword(s):  
Substituent Effect ◽  
Theoretical Study ◽  
Dna Photocleavage
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