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Calculation of 13C Nuclear Magnetic Shielding Constants Using Optimally Selected Basis Functions in 4-(phenyl) Acetyl Morpholine

โœ Scribed by Bazargani, Mahdiye; Tafazzoli, Mohsen


Book ID
122186609
Publisher
Elsevier
Year
2013
Weight
212 KB
Volume
7
Category
Article
ISSN
2212-6708

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## Abstract The wave functions for calculating gasโ€phase ^13^C nuclear magnetic shielding constants of 22 molecules have been optimally selected using factorial design as a multivariate technique. GIAO and CSGT methods were used for computation of shielding constants. Different wave functions for d