Substituent Effect on the Stability and 14 N NQR Parameters of Linkage Isomers of Nitriles in a Rhodium Half-Sandwich Metallacycle: A Theoretical Study

2017 ◽  
Vol 65 (4) ◽  
pp. 416-423 ◽  
Author(s):  
Fatemeh Rezaeyani ◽  
Reza Ghiasi ◽  
Reza Fazaeli ◽  
Mohammad Yousefi
Keyword(s):  
Substituent Effect ◽  
Theoretical Study ◽  
Linkage Isomers ◽  
The Stability ◽  
Half Sandwich ◽  
Nqr Parameters

Substituent effect on the stability of TS of Type-I ene cyclization: a theoretical study

2004 ◽  
Vol 684 (1-3) ◽  
pp. 187-195 ◽  
Author(s):  
Nityagopal Mondal ◽  
Kuheli Chakrabarty ◽  
Sukhendu Roy ◽  
Gourab Kanti Das
Keyword(s):  
Substituent Effect ◽  
Theoretical Study ◽  
Type I ◽  
The Stability

Theoretical study of substituent-effect on the stability of enolate ions

1993 ◽  
Vol 300 ◽  
pp. 157-169 ◽  
Author(s):  
Fernando Bernardi ◽  
Andrea Bottoni ◽  
Ivan Rossi ◽  
Michael A. Robb
Keyword(s):  
Substituent Effect ◽  
Theoretical Study ◽  
The Stability

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.

The Effects of Interactions of Dicarboxylic Acids on the Stability of the Caffeine Molecule: A Theoretical Study

2014 ◽  
Vol 87 (10) ◽  
pp. 1116-1123 ◽  
Author(s):  
Abolfazl Azizi ◽  
Ali Ebrahimi ◽  
Mostafa Habibi-Khorassani ◽  
Shiva Rezazadeh ◽  
Roya Behazin
Keyword(s):  
Theoretical Study ◽  
Dicarboxylic Acids ◽  
The Stability

Theoretical Study on the Stability and Aromaticity of Metallasilapentalynes

2014 ◽  
Vol 33 (7) ◽  
pp. 1845-1850 ◽  
Author(s):  
Xuerui Wang ◽  
Congqing Zhu ◽  
Haiping Xia ◽  
Jun Zhu
Keyword(s):  
Theoretical Study ◽  
The Stability

Study of the Stability and Chemical Reactivity of a Series of Tetrazole Pyrimidine Hybrids by the Density Functional Theory Method (DFT)

2021 ◽  
Vol 37 (4) ◽  
pp. 805-812
Author(s):  
Ahissandonatien Ehouman ◽  
Adjoumanirodrigue Kouakou ◽  
Fatogoma Diarrassouba ◽  
Hakim Abdel Aziz Ouattara ◽  
Paulin Marius Niamien
Keyword(s):  
Density Functional ◽  
Theoretical Study ◽  
Molecular Descriptors ◽  
Chemical Reactivity ◽  
Density Functional Theory Method ◽  
Functional Theory ◽  
Reactivity Descriptors ◽  
The Density Functional Theory ◽  
The Stability ◽  
Global Reactivity Descriptors

Our theoretical study of stability and reactivity was carried out on six (06) molecules of a series of pyrimidine tetrazole hybrids (PTH) substituted with H, F, Cl, Br, OCH3 and CH3 atoms and groups of atoms using the density function theory (DFT). Analysis of the thermodynamic formation quantities confirmed the formation and existence of the series of molecules studied. Quantum chemical calculations at the B3LYP / 6-311G (d, p) level of theory determined molecular descriptors. Global reactivity descriptors were also determined and analyzed. Thus, the results showed that the compound PTH_1 is the most stable, and PTH_5 is the most reactive and nucleophilic. Similarly, the compound PTH_4 is the most electrophilic. The analysis of the local descriptors and the boundary molecular orbitals allowed us to identify the preferred atoms for electrophilic and nucleophilic attacks.

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