scholarly journals Microwave Spectrum, Dipole Moment, Planarity and Stability of syn-Oxalyl Fluoride. Ab Initio Computations of the anti--syn Equilibrium of Oxalyl Fluoride.

1995 ◽  
Vol 49 ◽  
pp. 172-181 ◽  
Author(s):  
K.-M. Marstokk ◽  
Harald Møllendal ◽  
Sture Nordholm ◽  
Per Halfdan Nielsen ◽  
Alf Claesson ◽  
...  
Keyword(s):  
Dipole Moment ◽  
Ab Initio ◽  
Microwave Spectrum ◽  
Ab Initio Computations

Bond order-bond length relationships in conjugated hydrocarbons - the microwave spectrum and structure of 3,4-dimethylenecyclobutene

1983 ◽  
Vol 36 (4) ◽  
pp. 639 ◽  
Author(s):  
RD Brown ◽  
PD Godfry ◽  
BT Hart ◽  
AL Ottrey ◽  
M Onda ◽  
...  
Keyword(s):  
Dipole Moment ◽  
Ab Initio ◽  
Bond Length ◽  
Bond Order ◽  
Microwave Spectrum ◽  
Basis Set ◽  
Molecular Orbital Calculations ◽  
Bond Orders ◽  
Bond Lengths ◽  
Typical Error

The microwave spectrum of the benzene isomer 3,4-dimethylenecyclobutene including spectra of all possible single 13C-substituted and sufficient singly and doubly D-substituted species to give a complete r5 geometry, have been measured and analysed. An estimate of the re geometry has also been derived. The additional precise CC bond lengths obtained for an unsubstituted, conjugated hydrocarbon enable us to examine bond order-bond length relationships more thoroughly than has previously been possible. The CC bond lengths exhibit a noticeably better correlation with SCFMO bond orders than with simple H�ckel bond orders. Further confirmatory measurements of the dipole moment of dimethylenecyclobutene have been made. Ab initio molecular orbital calculations using a 6-31G basis set give an optimized geometry with CC bond lengths within 2 pm of the r5 values. The computed dipole moment agrees almost exactly with experiment but a corresponding calculation on fulvene is discrepant with experiment by 0.16 D, which is probably a more typical error.

Microwave spectrum, dipole moment and AB initio structure of iminopyruvonitrile (CH3C(CN)NH)

1987 ◽  
Vol 139 (5) ◽  
pp. 479-484 ◽  
Author(s):  
P. Groner ◽  
R. Gunde ◽  
T.-K. Ha ◽  
A. Bauder
Keyword(s):  
Dipole Moment ◽  
Ab Initio ◽  
Microwave Spectrum ◽  
Ab Initio Structure

Microwave Spectrum,r0Structure, Dipole Moment, Barrier to Internal Rotation, and Ab Initio Calculations for Fluoromethylsilane

2010 ◽  
Vol 114 (12) ◽  
pp. 4131-4137 ◽  
Author(s):  
James R. Durig ◽  
Savitha S. Panikar ◽  
Peter Groner ◽  
Hossein Nanaie ◽  
Hans Bürger ◽  
...  
Keyword(s):  
Dipole Moment ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Internal Rotation ◽  
Microwave Spectrum

scholarly journals Microwave Spectrum and Ab Initio Computations for cis-2,3-Epoxybutanol. Assignment of the H bond outer 1 Conformer.

1992 ◽  
Vol 46 ◽  
pp. 720-725 ◽  
Author(s):  
K.-M. Marstokk ◽  
Harald Møllendal ◽  
Yngve Stenstrøm ◽  
Adolf Gogoll ◽  
Kjell Undheim ◽  
...  
Keyword(s):  
Ab Initio ◽  
Microwave Spectrum ◽  
Ab Initio Computations

scholarly journals Microwave Spectrum, Conformation, Intramolecular Hydrogen Bonding and Ab Initio Computations for 2,2,3,3,-Tetrafluoro-1-propanol.

1993 ◽  
Vol 47 ◽  
pp. 281-286 ◽  
Author(s):  
K.-M. Marstokk ◽  
Harald Møllendal ◽  
Salo Gronowitz ◽  
Anders Hallberg ◽  
Jörgen Alvhäll ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Ab Initio ◽  
Intramolecular Hydrogen Bonding ◽  
Microwave Spectrum ◽  
Ab Initio Computations ◽  
Intramolecular Hydrogen
Sign in / Sign up

Export Citation Format

Share Document