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Dipole moments of compounds containing a cobalttin bond
Journal of Organometallic Chemistry, 1975Abstract The molecular electric dipole moments are reported for the series of tin-substituted tetracarbonyl cobalt compounds R n Y m−n Sn{Co(CO) 4 } 4− m ( m = 1–3 ; n ⩽ m ; R = alkyl, phenyl; Y = halogen). The effect of the substituents at the tin atom on the nature of the CoSn bond is established on calculating the (CO) 4 CoSn group ...
L.F. Wuyts, G.P. Van Der Kelen
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Ionic Character and the Dipole Moment of Chemical Bonds. Calculations of the Dipole Moment of HCl
The Journal of Chemical Physics, 1949The method of assigning the ionic character of chemical bonds by the use of the dipole moment is examined for the case of hydrogen chloride. Using both the atomic orbital and the LCAO molecular orbital approximation, the ionic character of HCl is calculated.
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Bond length, dipole moment, and harmonic frequency of CO
The Journal of Chemical Physics, 1993A detailed comparison of some properties of CO is given, at the modified coupled-pair functional, single and double excitation coupled-cluster (CCSD), and CCSD(T) levels of theory (including a perturbational estimate for connected triple excitations), using a variety of basis sets.
Leslie A. Barnes, B. Liu, Roland Lindh
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Algorithm for the calculation of the dipole moments of bonds in polyatomic compounds
Journal of Structural Chemistry, 1986The question of the physical meaning of the so-called dipole moments of bonds was considered in reports [i, 2]. This concept, as we know, &s widely utilized in chemistry in the analysis of intermolecular interactions and in the study of the optical properties of polyatomic molecules.
S. V. Kotov +2 more
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Some remarks on the C–H bond dipole moment
The Journal of Chemical Physics, 1986Le moment dipolaire calcule d'une orbitale de liaison naturelle localisee σ CH , a son extremite negative dirigee vers l'hydrogene, en accord avec les conclusions de Wiberg et ...
Frank Weinhold, Alan E. Reed
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1995
This chapter focuses on the dative bond and the dipole moment. A dative or co-ordinate bond is a covalent bond which originates from the donation of an electron-pair from one atom (or group of atoms) to an empty orbital on a second atom. Although the origin of the electron-pair in a co-ordinate bond is usually a lone pair on the donating atom, it can ...
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This chapter focuses on the dative bond and the dipole moment. A dative or co-ordinate bond is a covalent bond which originates from the donation of an electron-pair from one atom (or group of atoms) to an empty orbital on a second atom. Although the origin of the electron-pair in a co-ordinate bond is usually a lone pair on the donating atom, it can ...
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On the additivity of bond dipole moment changes arising from bond distortions
Spectrochimica Acta Part A: Molecular Spectroscopy, 1988Abstract The concept of bond moments and derivatives in the context of vibrational transition moments has been examined by calculations on methylene fluoride and ethene at the 3–21 G* level and N , N -dimethylformamide at the 3–21 G level.
Yordanka Dimitrova, Derek Steele
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Dipole Moment Derivatives of Free and Hydrogen Bonded O-H Bond of Methanol
Spectroscopy Letters, 1981Abstract Infrared intensities of fundamental and first overtone bands of O-H stretching mode of methanol are reported in a few hydrogen bonding solvents. From these intensity data the first and second dipole moment derivatives have been computed. It is noticed that the intensity of the fundamental band increases appreciably on hydrogen bonding whereas ...
D. Schiöberg +2 more
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Dipole moments and conformation of Schiff bases with intramolecular hydrogen bonds
Journal of Molecular Structure, 2000Abstract The dipole moments of series of Schiff bases, which are derivatives of salicylic aldehydes in CCl4 solution were measured. The influence of the substituents on the conformation of the molecules, the intramolecular hydrogen bond energy and tautomerism were studied by means of semi-empirical PM3, AM1 and ab initio methods.
Aleksander Koll +3 more
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Dipole Moments of Compounds Containing Double Bonds
20031 Introduction 2 Progress in the Dipole Moment Method 3 CC Bonds 4 CN Bonds 5 CO Bonds 6 CS Bonds 7 CP Bonds 8 Other Double Bonds Keywords: dipole moments of compounds containing double bonds; dipole moments of solutes and reaction-field theory; progress in dipole moment method; CC bond and dipole moments ...
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