Journal ArticleDOI
Identification of the Borirene Molecule, (CH)2BH: Matrix Isolation FTIR and DFT Calculations for Five Vibrational Modes of Six Isotopic Molecules
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This article is published in Journal of the American Chemical Society.The article was published on 1997-12-17. It has received 16 citations till now. The article focuses on the topics: Matrix isolation & Molecule.read more
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Elementary reactions of boron atoms with hydrocarbons-toward the formation of organo-boron compounds.
TL;DR: The chemical reactivity of atomic boron, B(Pj), with inorganic and organic molecules is a fascinating subject of research from the experimental1-35 and theoretical viewpoints and is relevant to material sciences such as borons assisted nanotube growth and the synthesis of novel organo-boron molecules.
Journal ArticleDOI
Reactions of Laser-Ablated Boron Atoms with Ethylene and Ethane. Infrared Spectra and DFT Calculations for Several Novel BC2Hx (x = 1, 2, 3, 4, 5) Molecules
TL;DR: In this article, the BC2H3 closed-shell isomers borirene (CH)2BH, ethynylborane H2BCCH, and borallene HBCCH2 have been identified from infrared spectra by using 10B, 13C, and D substitution and BP86/6-311G* isotopic frequency calculations.
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The aromaticity and Möbius characteristics of carbeno[8]heteroannulenes and triplet state annulenes.
TL;DR: In this article, two types of annulene which may show significant Mobius aromatic character and bond and twist delocalisation are proposed; triplet states with 4n + 2 occupancy of the pπ array of atomic orbitals and a novel 8-π carbeno[8]heteroannulene ring system where the Huckel highly antiaromatic nature as a planar system can be attenuated or even reversed by the C2 symmetric Mobius distortion.
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A crossed molecular beam study on the reaction of boron atoms, B(2Pj), with benzene, C6H6(X1A1g), and D6-benzene C6D6(X1A1g)
TL;DR: In this paper, the ground-state boron atoms, B( 2 Pj), with benzene, C6H6(X 1 A1g), and deuterated benzene C6D6(x 1 A 1g), were studied in crossed molecular beam experiments.
References
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Density-functional exchange-energy approximation with correct asymptotic behavior.
TL;DR: This work reports a gradient-corrected exchange-energy functional, containing only one parameter, that fits the exact Hartree-Fock exchange energies of a wide variety of atomic systems with remarkable accuracy, surpassing the performance of previous functionals containing two parameters or more.
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Density-functional approximation for the correlation energy of the inhomogeneous electron gas
TL;DR: Numerical results for atoms, positive ions, and surfaces are close to the exact correlation energies, with major improvements over the original LM approximation for the ions and surfaces.
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Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions
TL;DR: In this article, a contract Gaussian basis set (6•311G) was developed by optimizing exponents and coefficients at the Mo/ller-Plesset (MP) second-order level for the ground states of first-row atoms.
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Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18
A. D. McLean,G. S. Chandler +1 more
TL;DR: In this article, the contracted Gaussian basis sets for molecular calculations are derived from uncontracted (12,8) and ( 12,9) sets for the neutral second row atoms, Z=11-18, and for the negative ions P−, S−, and Cl−.
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Harmonic Vibrational Frequencies: An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors
Anthony P. Scott,Leo Radom +1 more
TL;DR: In this paper, scaling factors for fundamental vibrational frequencies, low-frequency vibrations, zero-point vibrational energies (ZPVE), and thermal contributions to enthalpy and entropy from harmonic frequencies determined at 19 levels of theory have been derived through a least-squares approach.