Methyl and Phenyl Substitution Effects on the Proton Affinities of Hydrides of First and Second Row Elements and Substituent Effects on the Proton Affinities of Ring Carbons in Benzene:  A DFT Study

2006 ◽  
Vol 110 (13) ◽  
pp. 4509-4515 ◽  
Author(s):  
Pham-Cam Nam ◽  
Minh Tho Nguyen ◽  
Asit K. Chandra
Keyword(s):  
Substituent Effects ◽  
Dft Study ◽  
Substitution Effects ◽  
Proton Affinities

scholarly journals A DFT study of structure and electrochemical properties of diiron-hydrogenase models with benzenedithiolato and benzenediselenato ligands

2020 ◽  
Vol 44 (3) ◽  
pp. 932-941 ◽  
Author(s):  
Mihajlo Etinski ◽  
Ivana M. Stanković ◽  
Rakesh C. Puthenkalathil ◽  
Bernd Ensing
Keyword(s):  
Electrochemical Properties ◽  
Dft Study ◽  
Chalcogen Atom ◽  
Proton Affinities

The chalcogen atom substitution in the Fe2(bdt)(CO)6 complex results in higher and lower proton affinities of iron and chalcogen atoms, respectively.

Substituent effects in carbocations CX+, CHX+•, and CH2X+, and in singlet and triplet carbenes CHX. Proton affinities of singlet carbenes

1985 ◽  
Vol 63 (12) ◽  
pp. 3582-3586 ◽  
Author(s):  
A. C. Hopkinson ◽  
M. H. Lien
Keyword(s):  
Energy Gap ◽  
Single Point ◽  
Substituent Effects ◽  
Basis Set ◽  
Molecular Orbital Calculations ◽  
Proton Affinities ◽  
Interaction Method ◽  
Triplet Energy ◽  
Configuration Interaction Method ◽  
Singlet Carbenes

Abinitio molecular orbital calculations with a 6-31G* basis set have been used to optimise structures for CX+, CHX+•, CHX (both singlets and triplets), H2CX+ and H3CX (X = H, CH3, NH2, OH, F, CN, and NC). Single point calculations were then performed on the 6-31G* optimised structures using a configuration interaction method involving all single and double excitations from the valence shell. Stabilisation energies for the carbocations are compared with those already reported for H2CX+. For the carbenes the single-triplet energy gap is examined as a function of substituent and the stabilisation energies of the singlet carbenes are compared with those of the isoelectronic carbocations H2CX+. Proton affinities are reported for the singlet carbenes and are compared with the proton affinities of similarly substituted ethylenes, H2C=CHX.

scholarly journals Substituent effects on antioxidant activity of monosubstituted indole-3-carbinols: A DFT study

2019 ◽  
Vol 57 (6) ◽  
pp. 728-734
Author(s):  
Vo Van Quan ◽  
Ho Thi Phu ◽  
Pham Thi Thu Thao ◽  
Pham Cam Nam
Keyword(s):  
Antioxidant Activity ◽  
Substituent Effects ◽  
Dft Study

scholarly journals A G2(MP2) theoretical study of substituent effects on H3BNHnCl3−n (n= 3-0) donor-acceptor complexes

2008 ◽  
Vol 6 (3) ◽  
pp. 400-403 ◽  
Author(s):  
Hafid Anane ◽  
Soufiane Houssame ◽  
Abdelali Guerraze ◽  
Abdeladim Guermoune ◽  
Abderrahim Boutalib ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Substituent Effects ◽  
Lone Pair ◽  
Proton Affinities ◽  
Lone Pair Orbital ◽  
Chlorine Substitution ◽  
Donor Acceptor ◽  
Nitrogen Lone Pair ◽  
The Stability ◽  
N Compounds

AbstractThe complexation energies of H3BNHnCl3−n (n= 3-0) complexes and the proton affinities of NHnCl3−n compounds have been computed at the G2(MP2) level of theory. G2(MP2) results show that the successive chlorine substitution on the ammonia decreases both the basicity of the NHnCl3−n ligands and the stability of H3BNHnCl3−n complexes. The findings are interpreted in terms of the rehybridisation of the nitrogen lone-pair orbital. The NBO partitioning scheme shows that the variation of the N-H and N-Cl bond lengths, upon complexation, is due to variation of “s” character in these bonds.

Competing Mechanisms, Substituent Effects, and Regioselectivities of Nickel-Catalyzed [2 + 2 + 2] Cycloaddition between Carboryne and Alkynes: A DFT Study

2015 ◽  
Vol 80 (18) ◽  
pp. 9108-9117 ◽  
Author(s):  
Wei-Hua Mu ◽  
Shu-Ya Xia ◽  
Ji-Xiang Li ◽  
De-Cai Fang ◽  
Gang Wei ◽  
...  
Keyword(s):  
Substituent Effects ◽  
Dft Study
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