Chemical bonding in oxohalides of hypercoordinate nitrogen and phosphorus

T P  Cunningham; D L  Cooper; J  Gerratt; P B  Karadakov; M  Raimondi

Chemical bonding in oxohalides of hypercoordinate nitrogen and phosphorus

T P Cunningham, D L Cooper, J Gerratt, P B Karadakov, M Raimondi

Chemistry

Research output: Contribution to journal › Article › peer-review

Abstract

Spin-coupled calculations are carried out for the nitryl halides FNO2 and CINO2. The picture that emerges suggests that the nitrogen atoms use all five valence electrons in covalent bonding. The description of the NO2 group appears to be essentially transferable between the two molecules. No evidence is found for active d-orbital participation in the bonding in either of these molecules or in FPO2. We assess the geometries, charge distributions, and dipole moments of various X(3)NO and X(3)PO species (X = H,CH3, or F). We propose a simple rationalization of the dipole moment data without invoking supposed d(pi)-p(pi) bonding. (C) 1996 John Wiley & Sons, Inc.

Original language	English
Pages (from-to)	393-400
Number of pages	8
Journal	INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Volume	60
Issue number	1
Publication status	Published - 5 Oct 1996

Keywords

D-ORBITAL PARTICIPATION
ELECTRON-DIFFRACTION
MOLECULAR-STRUCTURE
WAVE-FUNCTIONS
ELEMENTS
ABINITIO
SPECTRUM

Cite this

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title = "Chemical bonding in oxohalides of hypercoordinate nitrogen and phosphorus",

abstract = "Spin-coupled calculations are carried out for the nitryl halides FNO2 and CINO2. The picture that emerges suggests that the nitrogen atoms use all five valence electrons in covalent bonding. The description of the NO2 group appears to be essentially transferable between the two molecules. No evidence is found for active d-orbital participation in the bonding in either of these molecules or in FPO2. We assess the geometries, charge distributions, and dipole moments of various X(3)NO and X(3)PO species (X = H,CH3, or F). We propose a simple rationalization of the dipole moment data without invoking supposed d(pi)-p(pi) bonding. (C) 1996 John Wiley & Sons, Inc.",

keywords = "D-ORBITAL PARTICIPATION, ELECTRON-DIFFRACTION, MOLECULAR-STRUCTURE, WAVE-FUNCTIONS, ELEMENTS, ABINITIO, SPECTRUM",

author = "Cunningham, {T P} and Cooper, {D L} and J Gerratt and Karadakov, {P B} and M Raimondi",

year = "1996",

month = oct,

day = "5",

language = "English",

volume = "60",

pages = "393--400",

journal = "INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY",

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TY - JOUR

T1 - Chemical bonding in oxohalides of hypercoordinate nitrogen and phosphorus

AU - Cunningham, T P

AU - Cooper, D L

AU - Gerratt, J

AU - Karadakov, P B

AU - Raimondi, M

PY - 1996/10/5

Y1 - 1996/10/5

N2 - Spin-coupled calculations are carried out for the nitryl halides FNO2 and CINO2. The picture that emerges suggests that the nitrogen atoms use all five valence electrons in covalent bonding. The description of the NO2 group appears to be essentially transferable between the two molecules. No evidence is found for active d-orbital participation in the bonding in either of these molecules or in FPO2. We assess the geometries, charge distributions, and dipole moments of various X(3)NO and X(3)PO species (X = H,CH3, or F). We propose a simple rationalization of the dipole moment data without invoking supposed d(pi)-p(pi) bonding. (C) 1996 John Wiley & Sons, Inc.

AB - Spin-coupled calculations are carried out for the nitryl halides FNO2 and CINO2. The picture that emerges suggests that the nitrogen atoms use all five valence electrons in covalent bonding. The description of the NO2 group appears to be essentially transferable between the two molecules. No evidence is found for active d-orbital participation in the bonding in either of these molecules or in FPO2. We assess the geometries, charge distributions, and dipole moments of various X(3)NO and X(3)PO species (X = H,CH3, or F). We propose a simple rationalization of the dipole moment data without invoking supposed d(pi)-p(pi) bonding. (C) 1996 John Wiley & Sons, Inc.

KW - D-ORBITAL PARTICIPATION

KW - ELECTRON-DIFFRACTION

KW - MOLECULAR-STRUCTURE

KW - WAVE-FUNCTIONS

KW - ELEMENTS

KW - ABINITIO

KW - SPECTRUM

M3 - Article

SN - 0020-7608

VL - 60

SP - 393

EP - 400

JO - INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

JF - INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

IS - 1

ER -