Jagannathan, N. R. ; Srinivasan, R. (1992) On the estimation of second moment for organic compounds in wide-line PMR: analysis of group geometry Journal of Chemical Crystallography, 12 (1). pp. 25-37. ISSN 1074-1542
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Official URL: http://www.springerlink.com/content/wx4q6206163388...
Related URL: http://dx.doi.org/10.1007/BF01161097
Abstract
Neutron diffraction data available in the literature have been analyzed statistically to arrive at the ideal geometry for the commonly occurring groups, NH4+, NH3+, CH3, CH2, and CH; this has yielded optimum experimental values for the bond length and bond angle parameters. They are: N-H distance of 1.030 Å in both NH4+ and NH3+ groups, H-N-H angle of 109.47° and 108.1° respectively in NH4+ and NH3+ and 110.8° for the corresponding X-N-H angle in -NH3+. For CH3, CH2, and CH groups the bond length C-H is 1.090 Å, while the H-C-H and X-C-H angles are respectively 108.2° and 110.5° in CH3 and 107.2° and 109.3° in CH2. The importance of using precise values of both bond lengths and bond angles for the ideal geometry when estimating theoretical second moments is emphasized.
Item Type: | Article |
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Source: | Copyright of this article belongs to Springer. |
ID Code: | 74301 |
Deposited On: | 12 Dec 2011 04:03 |
Last Modified: | 12 Dec 2011 04:07 |
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