Theoretical Study of Dimethyl Maleate and Its Complexes with Lewis Acids: Effect of the Interaction between Two Methoxycarbonyl Groups on Equilibrium Structures

2002 ◽  
Vol 75 (8) ◽  
pp. 1785-1793 ◽  
Author(s):  
Matsujiro Akakura ◽  
Nobuaki Koga
Keyword(s):  
Lewis Acids ◽  
Theoretical Study ◽  
Dimethyl Maleate ◽  
Equilibrium Structures

RELATIONSHIPS BETWEEN DIFFERENT-ORDER POLARIZABILITIES AND GROUND STATE DIPOLE MOMENT

2013 ◽  
Vol 12 (01) ◽  
pp. 1250099 ◽  
Author(s):  
K. HATUA ◽  
PRASANTA K. NANDI
Keyword(s):  
Dipole Moment ◽  
Ground State ◽  
Rational Design ◽  
Theoretical Study ◽  
Basis Sets ◽  
Ground State Dipole Moment ◽  
Donor Acceptor ◽  
Equilibrium Structures ◽  
Different Order ◽  
Different Levels

A number of charge transferring molecules with varying electron donor, acceptor and π-conjugative paths have been considered for the theoretical study of their NLO properties in terms of the linear polarizability and the ground state dipole moment. The equilibrium structures are calculated at the HF, MP2 and B3LYP levels, respectively. The longitudinal components of NLO coefficients are calculated by using HF, MP2, B3LYP, BHHLYP, CAM-B3LYP, and wB97XD methods for 6-31+G(p,d) and 6-311++G(p,d) basis sets. The hyperpolarizabilities obtained at different levels of calculation showed a fairly consistent trend. The relationships between hyperpolarizabilities, polarizability and ground state dipole moment have been proposed by considering only the two-level term in the standard sum-over-state (SOS) expressions and the generalized Thomas–Kuhn (TK) sum rule. The ab initio calculated first- and second-hyperpolarizabilities fairly correlate with the reduced 2-level contributions relating to the linear polarizability and ground state dipole moment. For a given length of conjugation the stronger enhancement of cubic polarizability arises from the increase of quadratic polarizability for comparable values of linear polarizability and dipole moment. The idea developed in the present work can be used to make a rational design of potential NLO-phores.

Theoretical Study of the Regioselectivity of the Interaction of 3-Methyl-4-pyrimidone and 1-Methyl-2-pyrimidone with Lewis Acids

2012 ◽  
Vol 116 (33) ◽  
pp. 8608-8614 ◽  
Author(s):  
Okuma Emile Kasende ◽  
Jules Tshishimbi Muya ◽  
Lies Broeckaert ◽  
Guido Maes ◽  
Paul Geerlings
Keyword(s):  
Lewis Acids ◽  
Theoretical Study

Theoretical Study of the Effect of Lewis Acids on Dihydrogen Elimination from Niobocene Trihydrides

1999 ◽  
Vol 5 (4) ◽  
pp. 1166-1171 ◽  
Author(s):  
Santiago Camanyes ◽  
Feliu Maseras ◽  
Miquel Moreno ◽  
Agustí Lledós ◽  
José M. Lluch ◽  
...  
Keyword(s):  
Lewis Acids ◽  
Theoretical Study

Rearrangement Reactions of the Transient Lewis Acids (CF3)3B and (CF3)3BCF2:  An Experimental and Theoretical Study

2004 ◽  
Vol 43 (2) ◽  
pp. 490-505 ◽  
Author(s):  
Maik Finze ◽  
Eduard Bernhardt ◽  
Manfred Zähres ◽  
Helge Willner
Keyword(s):  
Lewis Acids ◽  
Theoretical Study ◽  
Rearrangement Reactions

Theoretical study on the unimolecular decomposition of 2-chlorinated ethyl hydroperoxide

2016 ◽  
Vol 15 (01) ◽  
pp. 1650008 ◽  
Author(s):  
Ya Li ◽  
Na Wang ◽  
Chunzhang Wang ◽  
Xin Wang ◽  
Jinglai Zhang ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Bond Cleavage ◽  
Coupled Cluster ◽  
Unimolecular Decomposition ◽  
Coupled Cluster Theory ◽  
Major Interest ◽  
Coefficient Corrélation ◽  
Reaction Channels ◽  
Equilibrium Structures ◽  
Optimized Geometries

Chlorine-containing organic compounds have been of major interest since such compounds would serve as temporary reservoirs for HOX, ROX and ClOX radicals. Moreover, it would transport chlorine species to the atmosphere and stratosphere. However, limited studies have been performed on the 2-chlorinated ethyl hydroperoxide. In this work, the mechanism of unimolecular dissociation of 2-chlorinated ethyl hydroperoxide is theoretically studied. The equilibrium structures are optimized at the Boese–Martin for kinetics (BMK) level. And the energies are further refined at the Balanced multi-coefficient correlation-coupled cluster theory with single and double excitations (BMC-CCSD) level on the basis of the optimized geometries. Fifteen reaction channels are finally confirmed including the direct C–O, O–O, O–H, and C–C bond cleavage or the H2-, H2O-, H2O2-, and CH3Cl-elimination.

Hetero-Diels–Alder reactions involving Fe(CO)3-coordinated dienal and formyltrimethylenemethane catalyzed by Lewis acids — A theoretical study

2009 ◽  
Vol 87 (7) ◽  
pp. 1074-1080 ◽  
Author(s):  
Carles Acosta-Silva ◽  
Òscar González-Blanco ◽  
Vicenç Branchadell
Keyword(s):  
Lewis Acids ◽  
Density Functional ◽  
Theoretical Study ◽  
Decomposition Analysis ◽  
Diels Alder ◽  
The Other ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition ◽  
Trans Conformer ◽  
The One

The hetero-Diels–Alder reactions of butadiene with Fe(CO)3-coordinated formylbutadiene and formyltrimethylenemethane catalyzed by Lewis acids have been theoretically studied through density functional calculations. The results obtained show that, for the reaction with (formylbutadiene)Fe(CO)3, the kinetically most favourable product is the one corresponding to the attack of butadiene on the s-cis conformer of the formylbutadiene fragment when the reaction is catalyzed by BF3, and the one corresponding to the attack on the s-trans conformer when the catalyst is TiCl4. On the other hand, for the reaction with (formyltrimethylenemethane)Fe(CO)3 catalyzed by BF3, the product corresponding to the attack on the s-trans conformer is predicted to be favoured. These results have been interpreted through an energy decomposition analysis of the potential-energy barriers.

Moving towards Nitrogen-Based Lewis Acids: A Theoretical Study

2018 ◽  
Vol 3 (24) ◽  
pp. 6715-6718
Author(s):  
Sabnam S. Ullah ◽  
Chayanika Kashyap ◽  
Ankur K. Guha
Keyword(s):  
Lewis Acids ◽  
Theoretical Study
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