Results 151 to 160 of about 4,402 (189)

Domain-averaged Fermi holes - a new means of visualization of chemical bonds. Bonding in hypervalent molecules

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), 2001
The nature of bonding in several hypervalent molecules was analyzed at the ab initio SCF level using the recently proposed methodology based on the analysis of domain-averaged Fermi holes. The results of the analysis demonstrate that, for sufficiently flexible basis sets, the expansion of the valence shell does indeed take place for second row central ...
Jana Roithová, Robert Ponec
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ChemInform Abstract: Synthesis and Structures of Host Molecules Containing an Se‐Se Bond. Intramolecular Hypervalent Nature of Selenium Atoms in the Crystal State.

ChemInform, 1990
Abstract2‐Selenocyanatobenzoyl chloride (I) reacts with diethylene glycol (II) or the tetraoxadiazaoctadecane (V) to produce the selenocyanates (III) and (VI) which are cyclized via the corresponding diselenolates, yielding the macrocyclic bisdiselenide (IV) or the diselenide (VII).
Shuji Tomoda, Michio Iwaoka
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Ab initio study on the structure and stability of hypervalent molecules: CLi5, CLi6 and related species

Journal of Molecular Structure: THEOCHEM, 1998
Abstract The geometrical structures of CLi5, CLi6 and related species were optimized using the HF, MP2 and DFT methods with the 6-31G* basis set. We have calculated and discussed the stabilities of these perlithiated molecules towards possible dissociation reactions.
Zheng Xiang’e, Wang Zhizhong, Tang Au‐Chin   +2 more
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Structure and Stability of the Hypervalent Na₂CN Molecule:  An Experimental and ab Initio Study

The Journal of Physical Chemistry, 1996
The Na2CN molecule has been detected in the vapor over a mixture of sodium metal and sodium cyanide by means of Knudsen effusion mass spectrometry. The ionization potential, IP(Na2CN+) = 4.9 ± 0.2 eV, and the energy of dissociation into NaCN and Na, D0°(NaCN−Na) = 24.8 ± 1.6 kcal/mol, have been determined.
Chao Wu, Masashi Hashimoto, and Keiichi Yokoyama, Paul von Ragué Schleyer, Hiroshi Kudo   +4 more
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Conformational Problems in Organic Hypervalent Molecules

, 1971
Jeremy I. Musher
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Effectively hypervalent first-row molecules. 1. Octet rule violations by OLi3 and OLi4

Journal of the American Chemical Society, 1982
Ernst Ulrich Wuerthwein, John A. Pople, Paul von Ragué Schleyer   +2 more
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Role of nonbonding orbitals, s mixing, and d-orbital participation in hypervalent molecules

Journal of the American Chemical Society, 1972
Jeremy I. Musher
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Addressing the Hypervalent Model: A Straightforward Explanation of Traditionally Hypervalent Molecules

Journal of Chemical Education, 2020
The concept of an atom with an expanded octet, known as hypervalency, has persisted in the general chemistry curriculum, despite abundant theoretical work disputing its veracity.
Benjamin A. Jackson, Jordan Harshman, Evangelos Miliordos   +2 more
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Observation of gaseous Li4P: A hypervalent molecule

Chemical Physics Letters, 1991
Abstract With Knudsen-effusion mass spectrometry, gaseous Li2P, Li3P, Li4P, LiP2 and Li2P2 species were observed in the equilibrium vapor over Li3P(s) at temperatures above 1100 K. The atomization energies of the Li2P, Li3P and Li4P molecules were determined to be 450±24, 648±26 and 873±35 kJ/mol, respectively.
Hiroshi Kudo, K.F. Zmbov
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The conjunction of aromaticity and hypervalency: the C5H5SF3 molecule 1,1,1-trifluorothiabenzene

Journal of Molecular Structure: THEOCHEM, 1991
Abstract Ab initio quantum mechanical methods have been applied to the molecule formed via the intimate union of benzene and sulfur hexafluoride. The self-consistent-field (SCF) method has been used with a full double zeta (DZ) basis extended by a set of d functions on sulfur and also with the DZ basis extended by polarization functions on all ...
Joseph S. Thrasher, Yaoming Xie, Henry F. Schaefer   +2 more
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