The Conformation of trans Benzylidene Aniline from the PCILO and CNDO/S Methods: Role of the three Relevant Bond Lengths —N=CH—

1981 ◽  
Vol 36 (9) ◽  
pp. 1009-1011 ◽  
Author(s):  
Patrice Jacques
Keyword(s):  
Gas Phase ◽  
Structure Determination ◽  
Phase Structure ◽  
Uv Spectra ◽  
Dihedral Angles ◽  
Bond Lengths ◽  
Pcilo Method ◽  
Gas Phase Structure

Abstract The conformation of trans benzylidene aniline (BA) was investigated, using the PCILO and CNDO/S methods. On the basis of a recent gas phase structure determination, the PCILO method proved very efficient when the valence and dihedral angles were optimized. Moreover, the CNDO/S method establishes clearly the non planarity of BA and gives a quite satisfactory inter-pretation of the UV spectra when appropriate bond lengths are choosen for the -N=CH- skeleton.

scholarly journals Gas-Phase Structure Determination of Dihydroxycarbene, One of the Smallest Stable Singlet Carbenes

2014 ◽  
Vol 126 (16) ◽  
pp. 4173-4176 ◽  
Author(s):  
Caroline C. Womack ◽  
Kyle N. Crabtree ◽  
Laura McCaslin ◽  
Oscar Martinez ◽  
Robert W. Field ◽  
...  
Keyword(s):  
Gas Phase ◽  
Structure Determination ◽  
Phase Structure ◽  
Singlet Carbenes ◽  
Gas Phase Structure

Strukturen sterisch überfüllter Moleküle, 39 [1,2]

1994 ◽  
Vol 49 (2) ◽  
pp. 288-296 ◽  
Author(s):  
H. Bock ◽  
J. Meuret ◽  
J. W. Bats ◽  
Z. Havlas
Keyword(s):  
Gas Phase ◽  
Phase Structure ◽  
Measured Data ◽  
Dihedral Angles ◽  
Vacuum Sublimation ◽  
Cell Dimensions ◽  
Gas Phase Structure ◽  
Unit Cell Dimensions ◽  
Monosubstituted Derivative

1,4-Bis(trimethylsiloxy)benzene has been crystallized both by vacuum sublimation and from «-heptane solution, which each yielded colourless plates with identical monoclinic unit cell dimensions (P2/n, Z = 4). The conformation of C[ symmetry shows the two (H3C)3SiO-substituents to be conrotationally twisted around the O-( C6H4)-O axis by dihedral angles o f ± 60°. According to the photoelectron spectroscopic ionisation pattern and its Koopmans’ assignment, IEVn = -εJAM 1, by AM 1 eigenvalues, the gas phase structure should also be of C, symmetry. The results of geometry-optimized MNDO , AM 1 or PM 3 calculations for the monosubstituted derivative H5C6-OS i(CH3)3 are compared with respect to the quality of their fit to the measured data.

Triazaphosphinine – Reaktionen, Zwitterionen, P–B-Austausch/ Triazaphosphinines – Reactions, Zwitter Ions, P – B-Exchange

1988 ◽  
Vol 43 (8) ◽  
pp. 1010-1016 ◽  
Author(s):  
Matthias Meyer ◽  
Johannes Kadel ◽  
Heinz Oberhammer
Keyword(s):  
Electron Diffraction ◽  
Gas Phase ◽  
Phase Structure ◽  
Molar Ratio ◽  
Ring Conformation ◽  
Bond Lengths ◽  
Zwitter Ion ◽  
Gas Phase Structure

Abstract2,2-Dichloro-triazaphosphinine (2) reacts with SbF3 in the molar ratio 3:1 to give the mixed halogenated triazaphosphinine (3). New addition compounds 5 and 6 can be formed in the reaction of the zwitter ion 4 and amines or in the reaction of 2.2-difluoro-triazaphosphinine (1) with KCN. Phosphorus-boron-exchange is observed in the reactions of 4 or 2 with BF3 · OEt2. The new C-B -N-heterocycles 8 and 9 are obtained. The gas-phase structure of 1 has been determined by electron diffraction. The scattering intensities are compatible with a planar ring conformation with C2v symmetry and with equivalent NC bond lengths (PN = 1.579(10) Å, NC = 1.299(7) Å, NPN = 109.2(7)°, PNC - 118.1(9)°, CNC - 119.6(7)° and NCN = 127.5(12)°).

scholarly journals Gas-Phase Structure Determination of Dihydroxycarbene, One of the Smallest Stable Singlet Carbenes

2014 ◽  
Vol 53 (16) ◽  
pp. 4089-4092 ◽  
Author(s):  
Caroline C. Womack ◽  
Kyle N. Crabtree ◽  
Laura McCaslin ◽  
Oscar Martinez ◽  
Robert W. Field ◽  
...  
Keyword(s):  
Gas Phase ◽  
Structure Determination ◽  
Phase Structure ◽  
Singlet Carbenes ◽  
Gas Phase Structure

Gas-phase structure of dimeric tetrafluorosulfur chloroimide, (ClNSF4)2

1984 ◽  
Vol 23 (4) ◽  
pp. 415-418 ◽  
Author(s):  
Heinz Oberhammer ◽  
Alfred Waterfeld ◽  
Ruediger Mews
Keyword(s):  
Gas Phase ◽  
Phase Structure ◽  
Gas Phase Structure

Microwave spectrum and gas phase structure of maleimide

2016 ◽  
Vol 319 ◽  
pp. 26-29 ◽  
Author(s):  
Aaron M. Pejlovas ◽  
Onur Oncer ◽  
Lu Kang ◽  
Stephen G. Kukolich
Keyword(s):  
Gas Phase ◽  
Phase Structure ◽  
Microwave Spectrum ◽  
Gas Phase Structure

ChemInform Abstract: The CH3/CF3 Substitution Effect. The Gas-Phase Structure of 1,1,1,3,3, 3-Hexafluoropropane

ChemInform ◽  
2010 ◽  
Vol 23 (33) ◽  
pp. no-no
Author(s):  
H.-G. MACK ◽  
H. OBERHAMMER ◽  
M. GROSSER ◽  
M. DAKKOURI
Keyword(s):  
Gas Phase ◽  
Phase Structure ◽  
Substitution Effect ◽  
Gas Phase Structure
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