A Theoretical Study of Bonding in Lanthanide Trihalides by Density Functional Methods

1998 ◽  
Vol 102 (34) ◽  
pp. 6812-6820 ◽  
Author(s):  
Carlo Adamo ◽  
Pascale Maldivi
Keyword(s):  
Density Functional ◽  
Theoretical Study ◽  
Density Functional Methods ◽  
Functional Methods

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.

scholarly journals Theoretical study of thermoelectric properties of Y-doped Mg2Si using density functional methods

2012 ◽  
Vol 27 ◽  
pp. 109-114
Author(s):  
Wenhao Fan ◽  
Tao Zhang ◽  
Feng Zhang ◽  
Dehua Zhang ◽  
Qingsen Meng
Keyword(s):  
Thermoelectric Properties ◽  
Density Functional ◽  
Theoretical Study ◽  
Density Functional Methods ◽  
Functional Methods

Theoretical Study of the Mechanism of the Addition of Diazomethane to Ethylene and Formaldehyde. Comparison of Conventional ab Initio and Density Functional Methods

1998 ◽  
Vol 102 (49) ◽  
pp. 10106-10112 ◽  
Author(s):  
Vicenç Branchadell ◽  
Elena Muray ◽  
Antonio Oliva ◽  
Rosa M. Ortuño ◽  
Cristóbal Rodríguez-García
Keyword(s):  
Ab Initio ◽  
Density Functional ◽  
Theoretical Study ◽  
Density Functional Methods ◽  
Functional Methods

scholarly journals Experimental and theoretical analysis of the reactivity and regioselectivity in esterification reactions of diterpenes (totaradiol, totaratriol, hinikione and totarolone)

2017 ◽  
Vol 6 (4) ◽  
pp. 98-107
Author(s):  
Mohammed Zoubir ◽  
Abdellah Zeroual ◽  
Mohammed El Idrissi ◽  
Fatima Bkiri ◽  
Ahmed Benharref ◽  
...  
Keyword(s):  
Electrostatic Potential ◽  
Density Functional ◽  
Transition State Theory ◽  
Theoretical Study ◽  
State Theory ◽  
Electronic Density ◽  
Density Functional Methods ◽  
Functional Methods ◽  
Esterification Reactions ◽  
Villiger Oxidation

Six esters have been synthesized in the acetylation, benzoylation and Baeyer-Villiger oxidation of starting materials totaradiol 1, totaratriol 2, hinikione 7 and totarolone 8. A complete theoretical study of the reaction has been carried out including highly regioselectivity induction experiments and using density functional methods B3LYP/6-31G(d). The analysis of the nucleophilic Parr functions P - k and the electrostatic potential in diterpenes 1 and 2 offered an explanation of the regioselectivity found in these reactions and in Baeyer-Villiger reaction we use transition state theory and the electrostatic potential to understand the high regioselectevity observed, we found that the regioselectivity is kinetically and thermodynamically favorable and the electronic density is located in the multi-substituted carbon.

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