Quantum chemical and matrix-IR characterization of CH3CN–BCl3: a complex with two distinct minima along the B–N bond potential-Reference-Cited by-同舟云学术

Quantum chemical and matrix-IR characterization of CH3CN–BCl3: a complex with two distinct minima along the B–N bond potential

Published:2014 Issue:31 Volume:16 Page:16480-16491
ISSN:1463-9076
Container-title:Phys. Chem. Chem. Phys.
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Wrass John P.¹²³,Sadowsky Daniel¹⁴⁵⁶⁷,Bloomgren Kaitlin M.¹²³,Cramer Christopher J.¹⁴⁵⁶⁷,Phillips James A.¹²³

Affiliation:

1. Department of Chemistry

2. University of Wisconsin Eau-Claire

3. Eau Claire, USA

4. Chemical Theory Center

5. and Supercomputing Institute

6. University of Minnesota

7. Minneapolis, USA

Abstract

Distinct structures were predicted for CH₃CN–BCl₃, and IR bands for one form were observed in neon matrices. EDA analyses explain the origin of the barrier along the B–N potential.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2014/CP/C4CP01495B

Reference36 articles.

1. Main group coordination chemistry at low temperatures: A review of matrix isolated Group 12 to Group 18 complexes

2. Density Functionals with Broad Applicability in Chemistry

3. Infrared Spectrum of CH3CN−BF3 in Solid Argon

4. Structure, Bonding, and Vibrational Frequencies of CH3CN−BF3: New Insight into Medium Effects and the Discrepancy between the Experimental and Theoretical Geometries

5. Condensed-Phase Effects on the Structural Properties of C6H5CN−BF3 and (CH3)3CCN−BF3: IR Spectra, Crystallography, and Computations

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