Journal ArticleDOI
Structural impact on the methano bridge in norbornadiene, norbornene and norbornane
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TLDR
In this article, an electronic structural study of the ground electronic states for the chemically similar bicyclic norbornadiene (NBD, C 7 H 8, X 1 A 1 ), norbornene and norbornane (NBN) molecules is provided quantum mechanically.About:
This article is published in Journal of Physics and Chemistry of Solids.The article was published on 2004-12-01. It has received 8 citations till now. The article focuses on the topics: Norbornane & Norbornene.read more
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Spectroscopic, quantum chemical DFT/HF study and synthesis of [2.2.1] hept-2′-en-2′-amino-N-azatricyclo [3.2.1.02,4] octane
TL;DR: Comparison between the experimental and the theoretical results indicates that density functional B3LYP method is able to provide satisfactory results for predicting NMR properties.
Journal ArticleDOI
Investigation into the valence electronic structure of norbornene using electron momentum spectroscopy, Green's function, and density functional theories.
Stefan Knippenberg,Kate Nixon,H Mackenzie-Ross,Michael J. Brunger,Feng Wang,Michael S. Deleuze,Jean-Pierre Francois,David A. Winkler +7 more
TL;DR: A stringent comparison between the electron momentum spectroscopy and theoretical orbital momentum distributions found that, among the tested models, the combination of the Becke-Perdew functional and a polarized valence basis set of triple-zeta quality provides the best representation of the electrons momentum distributions for all 19 valence orbitals of norbornene.
Journal ArticleDOI
Orbital based electronic structural signatures of the guanine keto G-7H/G-9H tautomer pair as studied using dual space analysis
TL;DR: The present work found that the non-planar form for both of the guanine keto pair possesses lower energies than their corresponding planar counterparts, and that the canonical form of the Guanine-7H tautomer has slightly lower total energy than guanines-9H.
Journal ArticleDOI
The electronic structural information from core orbitals of norbornadiene, norbornene and norbornane
TL;DR: In this paper, the changes in core orbitals of the molecules as a result of the CaC double bond saturation were analyzed using both RHF/TZVP and B3LYP/TzVP models quantum mechanically.
Journal ArticleDOI
Molecular ordering and structure of quasi-spherical solutes by liquid crystal NMR and Monte Carlo simulations: the case of norbornadiene.
TL;DR: Norbornadiene (a C2v symmetry bicyclic rigid hydrocarbon) dissolved in three different nematic mesophases has been studied by liquid crystal NMR, to contribute to a better understanding of the influence of solvents on the solute's ordering and structure.
References
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Journal ArticleDOI
Self-Consistent Equations Including Exchange and Correlation Effects
Walter Kohn,L. J. Sham +1 more
TL;DR: In this paper, the Hartree and Hartree-Fock equations are applied to a uniform electron gas, where the exchange and correlation portions of the chemical potential of the gas are used as additional effective potentials.
Journal ArticleDOI
General atomic and molecular electronic structure system
Michael W. Schmidt,Kim K. Baldridge,Jerry A. Boatz,Steven T. Elbert,Mark S. Gordon,Jan H. Jensen,Shiro Koseki,Nikita Matsunaga,Kiet A. Nguyen,Shujun Su,Theresa L. Windus,Michel Dupuis,John A. Montgomery +12 more
TL;DR: A description of the ab initio quantum chemistry package GAMESS, which can be treated with wave functions ranging from the simplest closed‐shell case up to a general MCSCF case, permitting calculations at the necessary level of sophistication.
Journal ArticleDOI
Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
TL;DR: In this article, two extended basis sets (termed 5-31G and 6 -31G) consisting of atomic orbitals expressed as fixed linear combinations of Gaussian functions are presented for the first row atoms carbon to fluorine.
Book
Data Reduction and Error Analysis for the Physical Sciences
TL;DR: In this paper, Monte Carlo techniques are used to fit dependent and independent variables least squares fit to a polynomial least-squares fit to an arbitrary function fitting composite peaks direct application of the maximum likelihood.
Journal ArticleDOI
Data Reduction and Error Analysis for the Physical Sciences.
TL;DR: Numerical methods matrices graphs and tables histograms and graphs computer routines in Pascal and Monte Carlo techniques dependent and independent variables least-squares fit to a polynomial least-square fit to an arbitrary function fitting composite peaks direct application of the maximum likelihood.