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Details for article 62 of 76 found articles
| Title: |
Shift of proton magnetic shielding in ClH ··· Y dimers (Y = N2, CO, BF) |
| Author: |
McDowell, S. A. C. Buckingham, A. D. |
| Appeared in: |
Molecular physics |
| Paging: | Volume 104 (2006) nr. 15 pages 2527-2531 |
| Year: |
2006-08-10 |
| Contents: |
The change in the proton magnetic shielding constant of ClH on the formation of the linear hydrogen-bonded ClH · · · Y (Y = N2, CO, BF) complexes was determined by GIAO ab initio computations at the B3LYP/aug-cc-pVQZ level of theory. The characteristic downfield shift of the isotropic proton magnetic resonance in the vibrationally red-shifted complexes (ClH · · · N2, ClH · · · CO and ClH · · · BF) is significantly larger than in the blue-shifted complexes (ClH · · · OC and ClH · · · FB). These results are rationalized by considering the changes in the magnetic and electric contributions to the proton shielding in ClH. |
| Publisher: |
Taylor & Francis |
| Source file: |
Elektronische Wetenschappelijke Tijdschriften |
Details for article 62 of 76 found articles
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