Resonance in Formamide and Its Chalcogen Replacement Analogues:  A Natural Population Analysis/Natural Resonance Theory Viewpoint

1997 ◽  
Vol 119 (52) ◽  
pp. 12940-12946 ◽  
Author(s):  
Eric D. Glendening ◽  
John A. Hrabal
Keyword(s):  
Natural Population ◽  
Population Analysis ◽  
Resonance Theory ◽  
Natural Population Analysis ◽  
Natural Resonance ◽  
Natural Resonance Theory

Natural resonance theory: I. General formalism

1998 ◽  
Vol 19 (6) ◽  
pp. 593-609 ◽  
Author(s):  
E. D. Glendening ◽  
F. Weinhold
Keyword(s):  
Resonance Theory ◽  
Natural Resonance ◽  
Natural Resonance Theory

JANPA: An open source cross-platform implementation of the Natural Population Analysis on the Java platform

2014 ◽  
Vol 1050 ◽  
pp. 15-22 ◽  
Author(s):  
Tymofii Y. Nikolaienko ◽  
Leonid A. Bulavin ◽  
Dmytro M. Hovorun
Keyword(s):  
Open Source ◽  
Natural Population ◽  
Population Analysis ◽  
Natural Population Analysis ◽  
Cross Platform ◽  
Java Platform

Natural resonance theory: III. Chemical applications

1998 ◽  
Vol 19 (6) ◽  
pp. 628-646 ◽  
Author(s):  
E. D. Glendening ◽  
J. K. Badenhoop ◽  
F. Weinhold
Keyword(s):  
Resonance Theory ◽  
Natural Resonance ◽  
Natural Resonance Theory

scholarly journals Ab initio study of hydrogen bond complexes of ring compounds containing the H2N-C=Y moiety with water

2010 ◽  
Vol 8 (5) ◽  
pp. 1117-1126
Author(s):  
Tao Liu ◽  
Guo-Dong Liu ◽  
Zhang-Yu Yu
Keyword(s):  
Ab Initio ◽  
Resonance Effect ◽  
Ab Initio Study ◽  
Amino Groups ◽  
Resonance Theory ◽  
Heavy Atoms ◽  
Ring Compounds ◽  
Natural Resonance ◽  
Natural Resonance Theory ◽  
Bonded Complexes

AbstractAb initio calculations, including natural charge population and natural resonance theory analyses, have been carried out to study the two-way effects between hydrogen bonds (H-bonds) and the intramolecular resonance effect by using the H-bonded complexes of ring compounds containing the H2N-C=Y moiety (C=Y bond is contained in the six-membered or five-membered rings) with water as models. The amino groups in the four monomers of ring compounds (FAYs, Y represents the heavy atoms in the substituent groups, =CH, =N, =SiH, and =P, respectively) can all serve as H-bond donors (HD) and H-bond acceptors (HA) to form stable H-bonded complexes with water. The HD H-bond and resonance effect enhance each other (positive two-way effects) whereas the HA H-bond and resonance effect weaken each other (negative two-way effects). The resonance effect in FAY(1) (C=Y bond is contained in the six-membered rings) is weaker than that in formamide, and those in FAY(2) and FAY(3) (C=Y bonds are contained in the five-membered rings). The two-way effects between H-bond and resonance effect exist in the H-bonded complexes of ring compounds containing the H2N-C=Y moiety with water.

scholarly journals Synthetic scope and DFT analysis of the chiral binap–gold(I) complex-catalyzed 1,3-dipolar cycloaddition of azlactones with alkenes

2013 ◽  
Vol 9 ◽  
pp. 2422-2433 ◽  
Author(s):  
María Martín-Rodríguez ◽  
Luis M Castelló ◽  
Carmen Nájera ◽  
José M Sansano ◽  
Olatz Larrañaga ◽  
...  
Keyword(s):  
Butyl Acrylate ◽  
Chemical Shifts ◽  
Dipolar Cycloaddition ◽  
Resonance Theory ◽  
Chiral Complex ◽  
Natural Resonance ◽  
Natural Resonance Theory ◽  
Proline Derivatives

The 1,3-dipolar cycloaddition between glycine-derived azlactones with maleimides is efficiently catalyzed by the dimeric chiral complex [(S a)-Binap·AuTFA]2. The alanine-derived oxazolone only reacts with tert-butyl acrylate giving anomalous regiochemistry, which is explained and supported by Natural Resonance Theory and Nucleus Independent Chemical Shifts calculations. The origin of the high enantiodiscrimination observed with maleimides and tert-butyl acrylate is analyzed using DFT computed at M06/Lanl2dz//ONIOM(b3lyp/Lanl2dz:UFF) level. Several applications of these cycloadducts in the synthesis of new proline derivatives with a 2,5-trans-arrangement and in the preparation of complex fused polycyclic molecules are described.

σ - and π -electron contributions to the substituent effect: natural population analysis

2009 ◽  
Vol 22 (8) ◽  
pp. 769-778 ◽  
Author(s):  
Wojciech P. Ozimiński ◽  
Jan C. Dobrowolski
Keyword(s):  
Natural Population ◽  
Substituent Effect ◽  
Population Analysis ◽  
Natural Population Analysis

Density functional theory study of the geometrical and electronic structures of GenV(0,±1)(n=1–9) clusters

2017 ◽  
Vol 31 (05) ◽  
pp. 1750022 ◽  
Author(s):  
Shun-Ping Shi ◽  
Yi-Liang Liu ◽  
Bang-Lin Deng ◽  
Chuan-Yu Zhang ◽  
Gang Jiang
Keyword(s):  
Density Functional Theory ◽  
Natural Population ◽  
Density Functional ◽  
Population Analysis ◽  
Basis Sets ◽  
Functional Theory ◽  
Natural Population Analysis ◽  
B3lyp Level ◽  
Calculation Results ◽  
Homo Lumo

Geometrical and electronic properties of Ge[Formula: see text]V[Formula: see text] clusters containing 1–9 Ge atoms and one V atom are calculated by using density functional theory (DFT) at the B3LYP level and the LanL2DZ basis sets. The growth pattern behavior, natural population analysis, relative stability, electronic property and magnetism of these clusters are discussed in detail. The calculation results of the geometrical show that the relative stable structures of Ge[Formula: see text]V[Formula: see text] clusters adopt 3D structures from [Formula: see text] to [Formula: see text]. The results of natural population analysis show that electrons transfer from the Ge atoms to the V atoms when [Formula: see text] while the electrons transfer from the V atoms to the Ge atoms when [Formula: see text]. The Ge[Formula: see text]V[Formula: see text] clusters possess higher stability and the GeV[Formula: see text], Ge3V[Formula: see text], Ge5V[Formula: see text], Ge7V[Formula: see text], and Ge9V[Formula: see text] have larger HOMO–LUMO gaps. Furthermore, the VIPs of Ge[Formula: see text]V clusters show a reverse trend in contrast to the AIPs.

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