Ab initio study of the molecular structure and spectroscopic properties of tetraazatetracyclotridecane and tetrakis(dimethylamino)methane

V. Galasso, D. Jones, Jack E Richman

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

The equilibrium structures of 1,4,7,10-tetraazatetracyclo[5.5.1.04,13.010,13]tridecane and tetrakis(dimetriylamino)methane were calculated at the HF/6-31G** ab initio level of theory and found to show a spiro-connection of two U- and W-shaped arrangements of the nitrogen lone pairs with D2 and D2d symmetry, respectively. The NMR 1H and 13C chemical shifts have been analyzed with ab initio continuous set of gauge transformations (CSGT) calculations performed with the B3LYP/6-311+G(2d,p) hybrid functional model. The He(I) photoelectron spectra were measured and interpreted by means of ab initio outer valence Green function (OVGF) calculations, which give an overall consistent reproduction of the energies and splittings of the n(N) bands.

Original languageEnglish (US)
Pages (from-to)247-253
Number of pages7
JournalJournal of Molecular Structure: THEOCHEM
Volume429
Issue number1-3
DOIs
StatePublished - Mar 30 1998

Fingerprint

Methane
Molecular Structure
Molecular structure
Reproduction
molecular structure
Nitrogen
methane
Chemical shift
Photoelectrons
Green's function
Gages
chemical equilibrium
photoelectrons
Green's functions
Nuclear magnetic resonance
valence
nitrogen
nuclear magnetic resonance
symmetry
Carbon-13 Magnetic Resonance Spectroscopy

Keywords

  • Ab initio calculation
  • NMR chemical shifts
  • Photoelectron spectra
  • Structure

Cite this

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abstract = "The equilibrium structures of 1,4,7,10-tetraazatetracyclo[5.5.1.04,13.010,13]tridecane and tetrakis(dimetriylamino)methane were calculated at the HF/6-31G** ab initio level of theory and found to show a spiro-connection of two U- and W-shaped arrangements of the nitrogen lone pairs with D2 and D2d symmetry, respectively. The NMR 1H and 13C chemical shifts have been analyzed with ab initio continuous set of gauge transformations (CSGT) calculations performed with the B3LYP/6-311+G(2d,p) hybrid functional model. The He(I) photoelectron spectra were measured and interpreted by means of ab initio outer valence Green function (OVGF) calculations, which give an overall consistent reproduction of the energies and splittings of the n(N) bands.",
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TY - JOUR

T1 - Ab initio study of the molecular structure and spectroscopic properties of tetraazatetracyclotridecane and tetrakis(dimethylamino)methane

AU - Galasso, V.

AU - Jones, D.

AU - Richman, Jack E

PY - 1998/3/30

Y1 - 1998/3/30

N2 - The equilibrium structures of 1,4,7,10-tetraazatetracyclo[5.5.1.04,13.010,13]tridecane and tetrakis(dimetriylamino)methane were calculated at the HF/6-31G** ab initio level of theory and found to show a spiro-connection of two U- and W-shaped arrangements of the nitrogen lone pairs with D2 and D2d symmetry, respectively. The NMR 1H and 13C chemical shifts have been analyzed with ab initio continuous set of gauge transformations (CSGT) calculations performed with the B3LYP/6-311+G(2d,p) hybrid functional model. The He(I) photoelectron spectra were measured and interpreted by means of ab initio outer valence Green function (OVGF) calculations, which give an overall consistent reproduction of the energies and splittings of the n(N) bands.

AB - The equilibrium structures of 1,4,7,10-tetraazatetracyclo[5.5.1.04,13.010,13]tridecane and tetrakis(dimetriylamino)methane were calculated at the HF/6-31G** ab initio level of theory and found to show a spiro-connection of two U- and W-shaped arrangements of the nitrogen lone pairs with D2 and D2d symmetry, respectively. The NMR 1H and 13C chemical shifts have been analyzed with ab initio continuous set of gauge transformations (CSGT) calculations performed with the B3LYP/6-311+G(2d,p) hybrid functional model. The He(I) photoelectron spectra were measured and interpreted by means of ab initio outer valence Green function (OVGF) calculations, which give an overall consistent reproduction of the energies and splittings of the n(N) bands.

KW - Ab initio calculation

KW - NMR chemical shifts

KW - Photoelectron spectra

KW - Structure

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