Vibrational and theoretical studies on CF2SNH2: a compound containing a SNH2 group

C. O. DELLA VÉDOVA; H. G. MACK; E. H. CUTIN; A. BEN ALTABEF

SPECTROCHIMICA ACTA A: MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

ELSEVIER

Año: 1994 vol. 50 p. 1219 - 1226

0584-8539

Abstract-The structure and conformational behaviour of CF$NHr have been studied by ab initio calculations (HF13-21G* (with additional d-functions on nitrogen, a,,: 0.8) and HF/6-31G**) and vibrational spectroscopy. Both theoretical methods predict a trans form (C-S bond in trans position with respect to the N lone pair, C, symmetry) to be more stable than the corresponding cis conformer by I .5 and 0.7 kcallmol. respectively. The calculated barriers to inversion are 2.7 (HF/3-21G*) and 1.6 kcallmol (HF/6_31G**). A depolarized band observed in the Raman spectra of the liquid is in accordance with the existence of a plane of symmetry in the molecule. A normal coordinate analysis was performed for the A’ modes of vibration. symmetry) to be more stable than the corresponding cis conformer by I .5 and 0.7 kcallmol. respectively. The calculated barriers to inversion are 2.7 (HF/3-21G*) and 1.6 kcallmol (HF/6_31G**). A depolarized band observed in the Raman spectra of the liquid is in accordance with the existence of a plane of symmetry in the molecule. A normal coordinate analysis was performed for the A’ modes of vibration. symmetry) to be more stable than the corresponding cis conformer by I .5 and 0.7 kcallmol. respectively. The calculated barriers to inversion are 2.7 (HF/3-21G*) and 1.6 kcallmol (HF/6_31G**). A depolarized band observed in the Raman spectra of the liquid is in accordance with the existence of a plane of symmetry in the molecule. A normal coordinate analysis was performed for the A’ modes of vibration. symmetry) to be more stable than the corresponding cis conformer by I .5 and 0.7 kcallmol. respectively. The calculated barriers to inversion are 2.7 (HF/3-21G*) and 1.6 kcallmol (HF/6_31G**). A depolarized band observed in the Raman spectra of the liquid is in accordance with the existence of a plane of symmetry in the molecule. A normal coordinate analysis was performed for the A’ modes of vibration. symmetry) to be more stable than the corresponding cis conformer by I .5 and 0.7 kcallmol. respectively. The calculated barriers to inversion are 2.7 (HF/3-21G*) and 1.6 kcallmol (HF/6_31G**). A depolarized band observed in the Raman spectra of the liquid is in accordance with the existence of a plane of symmetry in the molecule. A normal coordinate analysis was performed for the A’ modes of vibration. (HF13-21G* (with additional d-functions on nitrogen, a,,: 0.8) and HF/6-31G**) and vibrational spectroscopy. Both theoretical methods predict a trans form (C-S bond in trans position with respect to the N lone pair, C, symmetry) to be more stable than the corresponding cis conformer by I .5 and 0.7 kcallmol. respectively. The calculated barriers to inversion are 2.7 (HF/3-21G*) and 1.6 kcallmol (HF/6_31G**). A depolarized band observed in the Raman spectra of the liquid is in accordance with the existence of a plane of symmetry in the molecule. A normal coordinate analysis was performed for the A’ modes of vibration. symmetry) to be more stable than the corresponding cis conformer by I .5 and 0.7 kcallmol. respectively. The calculated barriers to inversion are 2.7 (HF/3-21G*) and 1.6 kcallmol (HF/6_31G**). A depolarized band observed in the Raman spectra of the liquid is in accordance with the existence of a plane of symmetry in the molecule. A normal coordinate analysis was performed for the A’ modes of vibration. symmetry) to be more stable than the corresponding cis conformer by I .5 and 0.7 kcallmol. respectively. The calculated barriers to inversion are 2.7 (HF/3-21G*) and 1.6 kcallmol (HF/6_31G**). A depolarized band observed in the Raman spectra of the liquid is in accordance with the existence of a plane of symmetry in the molecule. A normal coordinate analysis was performed for the A’ modes of vibration. symmetry) to be more stable than the corresponding cis conformer by I .5 and 0.7 kcallmol. respectively. The calculated barriers to inversion are 2.7 (HF/3-21G*) and 1.6 kcallmol (HF/6_31G**). A depolarized band observed in the Raman spectra of the liquid is in accordance with the existence of a plane of symmetry in the molecule. A normal coordinate analysis was performed for the A’ modes of vibration. symmetry) to be more stable than the corresponding cis conformer by I .5 and 0.7 kcallmol. respectively. The calculated barriers to inversion are 2.7 (HF/3-21G*) and 1.6 kcallmol (HF/6_31G**). A depolarized band observed in the Raman spectra of the liquid is in accordance with the existence of a plane of symmetry in the molecule. A normal coordinate analysis was performed for the A’ modes of vibration. (HF13-21G* (with additional d-functions on nitrogen, a,,: 0.8) and HF/6-31G**) and vibrational spectroscopy. Both theoretical methods predict a trans form (C-S bond in trans position with respect to the N lone pair, C, symmetry) to be more stable than the corresponding cis conformer by I .5 and 0.7 kcallmol. respectively. The calculated barriers to inversion are 2.7 (HF/3-21G*) and 1.6 kcallmol (HF/6_31G**). A depolarized band observed in the Raman spectra of the liquid is in accordance with the existence of a plane of symmetry in the molecule. A normal coordinate analysis was performed for the A’ modes of vibration. symmetry) to be more stable than the corresponding cis conformer by I .5 and 0.7 kcallmol. respectively. The calculated barriers to inversion are 2.7 (HF/3-21G*) and 1.6 kcallmol (HF/6_31G**). A depolarized band observed in the Raman spectra of the liquid is in accordance with the existence of a plane of symmetry in the molecule. A normal coordinate analysis was performed for the A’ modes of vibration. symmetry) to be more stable than the corresponding cis conformer by I .5 and 0.7 kcallmol. respectively. The calculated barriers to inversion are 2.7 (HF/3-21G*) and 1.6 kcallmol (HF/6_31G**). A depolarized band observed in the Raman spectra of the liquid is in accordance with the existence of a plane of symmetry in the molecule. A normal coordinate analysis was performed for the A’ modes of vibration. symmetry) to be more stable than the corresponding cis conformer by I .5 and 0.7 kcallmol. respectively. The calculated barriers to inversion are 2.7 (HF/3-21G*) and 1.6 kcallmol (HF/6_31G**). A depolarized band observed in the Raman spectra of the liquid is in accordance with the existence of a plane of symmetry in the molecule. A normal coordinate analysis was performed for the A’ modes of vibration. symmetry) to be more stable than the corresponding cis conformer by I .5 and 0.7 kcallmol. respectively. The calculated barriers to inversion are 2.7 (HF/3-21G*) and 1.6 kcallmol (HF/6_31G**). A depolarized band observed in the Raman spectra of the liquid is in accordance with the existence of a plane of symmetry in the molecule. A normal coordinate analysis was performed for the A’ modes of vibration. (HF13-21G* (with additional d-functions on nitrogen, a,,: 0.8) and HF/6-31G**) and vibrational spectroscopy. Both theoretical methods predict a trans form (C-S bond in trans position with respect to the N lone pair, C, symmetry) to be more stable than the corresponding cis conformer by I .5 and 0.7 kcallmol. respectively. The calculated barriers to inversion are 2.7 (HF/3-21G*) and 1.6 kcallmol (HF/6_31G**). A depolarized band observed in the Raman spectra of the liquid is in accordance with the existence of a plane of symmetry in the molecule. A normal coordinate analysis was performed for the A’ modes of vibration. symmetry) to be more stable than the corresponding cis conformer by I .5 and 0.7 kcallmol. respectively. The calculated barriers to inversion are 2.7 (HF/3-21G*) and 1.6 kcallmol (HF/6_31G**). A depolarized band observed in the Raman spectra of the liquid is in accordance with the existence of a plane of symmetry in the molecule. A normal coordinate analysis was performed for the A’ modes of vibration. symmetry) to be more stable than the corresponding cis conformer by I .5 and 0.7 kcallmol. respectively. The calculated barriers to inversion are 2.7 (HF/3-21G*) and 1.6 kcallmol (HF/6_31G**). A depolarized band observed in the Raman spectra of the liquid is in accordance with the existence of a plane of symmetry in the molecule. A normal coordinate analysis was performed for the A’ modes of vibration. symmetry) to be more stable than the corresponding cis conformer by I .5 and 0.7 kcallmol. respectively. The calculated barriers to inversion are 2.7 (HF/3-21G*) and 1.6 kcallmol (HF/6_31G**). A depolarized band observed in the Raman spectra of the liquid is in accordance with the existence of a plane of symmetry in the molecule. A normal coordinate analysis was performed for the A’ modes of vibration. symmetry) to be more stable than the corresponding cis conformer by I .5 and 0.7 kcallmol. respectively. The calculated barriers to inversion are 2.7 (HF/3-21G*) and 1.6 kcallmol (HF/6_31G**). A depolarized band observed in the Raman spectra of the liquid is in accordance with the existence of a plane of symmetry in the molecule. A normal coordinate analysis was performed for the A’ modes of vibration. (HF13-21G* (with additional d-functions on nitrogen, a,,: 0.8) and HF/6-31G**) and vibrational spectroscopy. Both theoretical methods predict a trans form (C-S bond in trans position with respect to the N lone pair, C, symmetry) to be more stable than the corresponding cis conformer by I .5 and 0.7 kcallmol. respectively. The calculated barriers to inversion are 2.7 (HF/3-21G*) and 1.6 kcallmol (HF/6_31G**). A depolarized band observed in the Raman spectra of the liquid is in accordance with the existence of a plane of symmetry in the molecule. A normal coordinate analysis was performed for the A’ modes of vibration. symmetry) to be more stable than the corresponding cis conformer by I .5 and 0.7 kcallmol. respectively. The calculated barriers to inversion are 2.7 (HF/3-21G*) and 1.6 kcallmol (HF/6_31G**). A depolarized band observed in the Raman spectra of the liquid is in accordance with the existence of a plane of symmetry in the molecule. A normal coordinate analysis was performed for the A’ modes of vibration. symmetry) to be more stable than the corresponding cis conformer by I .5 and 0.7 kcallmol. respectively. The calculated barriers to inversion are 2.7 (HF/3-21G*) and 1.6 kcallmol (HF/6_31G**). A depolarized band observed in the Raman spectra of the liquid is in accordance with the existence of a plane of symmetry in the molecule. A normal coordinate analysis was performed for the A’ modes of vibration. symmetry) to be more stable than the corresponding cis conformer by I .5 and 0.7 kcallmol. respectively. The calculated barriers to inversion are 2.7 (HF/3-21G*) and 1.6 kcallmol (HF/6_31G**). A depolarized band observed in the Raman spectra of the liquid is in accordance with the existence of a plane of symmetry in the molecule. A normal coordinate analysis was performed for the A’ modes of vibration. symmetry) to be more stable than the corresponding cis conformer by I .5 and 0.7 kcallmol. respectively. The calculated barriers to inversion are 2.7 (HF/3-21G*) and 1.6 kcallmol (HF/6_31G**). A depolarized band observed in the Raman spectra of the liquid is in accordance with the existence of a plane of symmetry in the molecule. A normal coordinate analysis was performed for the A’ modes of vibration. ab initio calculations (HF13-21G* (with additional d-functions on nitrogen, a,,: 0.8) and HF/6-31G**) and vibrational spectroscopy. Both theoretical methods predict a trans form (C-S bond in trans position with respect to the N lone pair, C, symmetry) to be more stable than the corresponding cis conformer by I .5 and 0.7 kcallmol. respectively. The calculated barriers to inversion are 2.7 (HF/3-21G*) and 1.6 kcallmol (HF/6_31G**). A depolarized band observed in the Raman spectra of the liquid is in accordance with the existence of a plane of symmetry in the molecule. A normal coordinate analysis was performed for the A’ modes of vibration. symmetry) to be more stable than the corresponding cis conformer by I .5 and 0.7 kcallmol. respectively. The calculated barriers to inversion are 2.7 (HF/3-21G*) and 1.6 kcallmol (HF/6_31G**). A depolarized band observed in the Raman spectra of the liquid is in accordance with the existence of a plane of symmetry in the molecule. A normal coordinate analysis was performed for the A’ modes of vibration. symmetry) to be more stable than the corresponding cis conformer by I .5 and 0.7 kcallmol. respectively. The calculated barriers to inversion are 2.7 (HF/3-21G*) and 1.6 kcallmol (HF/6_31G**). A depolarized band observed in the Raman spectra of the liquid is in accordance with the existence of a plane of symmetry in the molecule. A normal coordinate analysis was performed for the A’ modes of vibration. symmetry) to be more stable than the corresponding cis conformer by I .5 and 0.7 kcallmol. respectively. The calculated barriers to inversion are 2.7 (HF/3-21G*) and 1.6 kcallmol (HF/6_31G**). A depolarized band observed in the Raman spectra of the liquid is in accordance with the existence of a plane of symmetry in the molecule. A normal coordinate analysis was performed for the A’ modes of vibration. symmetry) to be more stable than the corresponding cis conformer by I .5 and 0.7 kcallmol. respectively. The calculated barriers to inversion are 2.7 (HF/3-21G*) and 1.6 kcallmol (HF/6_31G**). A depolarized band observed in the Raman spectra of the liquid is in accordance with the existence of a plane of symmetry in the molecule. A normal coordinate analysis was performed for the A’ modes of vibration. trans form (C-S bond in trans position with respect to the N lone pair, C, symmetry) to be more stable than the corresponding cis conformer by I .5 and 0.7 kcallmol. respectively. The calculated barriers to inversion are 2.7 (HF/3-21G*) and 1.6 kcallmol (HF/6_31G**). A depolarized band observed in the Raman spectra of the liquid is in accordance with the existence of a plane of symmetry in the molecule. A normal coordinate analysis was performed for the A’ modes of vibration.A’ modes of vibration.