scholarly journals Efficient optimization of natural resonance theory weightings and bond orders by gram‐based convex programming

2019 ◽  
Author(s):  
Eric D. Glendening ◽  
Stephen J. Wright ◽  
Frank Weinhold
Keyword(s):  
Convex Programming ◽  
Bond Orders ◽  
Resonance Theory ◽  
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

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.

Natural resonance theory: II. Natural bond order and valency

1998 ◽  
Vol 19 (6) ◽  
pp. 610-627 ◽  
Author(s):  
E. D. Glendening ◽  
F. Weinhold
Keyword(s):  
Bond Order ◽  
Resonance Theory ◽  
Natural Resonance ◽  
Natural Resonance Theory

3c/4e -type long-bonding competes with ω-bonding in noble-gas hydrides HNgY (Ng = He, Ne, Ar, Kr, Xe, Rn; Y = F, Cl, Br, I): a NBO/NRT perspective

2016 ◽  
Vol 18 (11) ◽  
pp. 8015-8026 ◽  
Author(s):  
Guiqiu Zhang ◽  
Hong Li ◽  
Frank Weinhold ◽  
Dezhan Chen
Keyword(s):  
Noble Gas ◽  
Resonance Theory ◽  
Natural Resonance ◽  
Natural Resonance Theory

Novel resonance bonding for the HNgY molecule is demonstrated based on natural resonance theory analyses. Ng/Y affects the ω-bonding vs. long-bonding propensity in each of the HNgY molecules.

A DFT and Natural Resonance Theory investigation of the electronic structure of mesoionic compounds

2012 ◽  
Vol 131 (12) ◽  
Author(s):  
Italo C. Anjos ◽  
Mário L. A. A. Vasconcellos ◽  
Gerd B. Rocha
Keyword(s):  
Electronic Structure ◽  
Resonance Theory ◽  
Natural Resonance ◽  
Natural Resonance Theory

scholarly journals Natural resonance theory. I. General formalism

2000 ◽  
Vol 21 (5) ◽  
pp. 411-413 ◽  
Author(s):  
Steven Feldgus ◽  
Clark R. Landis ◽  
Eric D. Glendening ◽  
Frank Weinhold
Keyword(s):  
Resonance Theory ◽  
Natural Resonance ◽  
Natural Resonance Theory
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