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

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.

Doping the permanent magnet CeFe11Ti with Co and Ni using ab-initio density functional methods

2021 ◽  
pp. 413241
Author(s):  
A. Dasmahapatra ◽  
R. Martinez-Casado ◽  
C. Romero-Muñiz ◽  
M.F. Sgroi ◽  
A.M. Ferrari ◽  
...  
Keyword(s):  
Ab Initio ◽  
Permanent Magnet ◽  
Density Functional ◽  
Density Functional Methods ◽  
Functional Methods

scholarly journals The vacuum ultraviolet spectrum of cyclohepta-1, 3, 5-triene: Analysis of the singlet and triplet excited states by ab initio and density functional methods

2020 ◽  
Vol 153 (5) ◽  
pp. 054301
Author(s):  
Michael H. Palmer ◽  
Søren Vrønning Hoffmann ◽  
Nykola C. Jones ◽  
Marcello Coreno ◽  
Monica de Simone ◽  
...  
Keyword(s):  
Ab Initio ◽  
Excited States ◽  
Density Functional ◽  
Vacuum Ultraviolet ◽  
Ultraviolet Spectrum ◽  
Density Functional Methods ◽  
Functional Methods ◽  
Triplet Excited States

scholarly journals Adsorption and sensing of CO and NH3 on chemically modified graphene surfaces

RSC Advances ◽  
2020 ◽  
Vol 10 (69) ◽  
pp. 42318-42326
Author(s):  
A. Sahithi ◽  
K. Sumithra
Keyword(s):  
Carbon Monoxide ◽  
Electronic Structure ◽  
Ab Initio ◽  
Density Functional ◽  
Chemically Modified ◽  
Density Functional Methods ◽  
Functional Methods ◽  
Chemically Modified Surfaces ◽  
Modified Surfaces ◽  
Modified Graphene

We have studied the electronic structure and adsorption characteristics of environmentally potent gaseous molecules like carbon monoxide (CO) and ammonia (NH3) on chemically modified surfaces of graphene, employing ab initio density functional methods.

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
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