Chemical Shift Tensors of Cimetidine Form A Modeled with Density Functional Theory Calculations: Implications for NMR Crystallography-Reference-Cited by-同舟云学术

Chemical Shift Tensors of Cimetidine Form A Modeled with Density Functional Theory Calculations: Implications for NMR Crystallography

Published:2020-04-01 Issue:16 Volume:124 Page:3109-3119
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Holmes Sean T.¹,Engl Olivia G.²,Srnec Matthew N.³^ORCID,Madura Jeffry D.⁴,Quiñones Rosalynn⁵^ORCID,Harper James K.⁶,Schurko Robert W.¹^ORCID,Iuliucci Robbie J.²

Affiliation:

1. Department of Chemistry & Biochemistry, Florida State University, Tallahassee, Florida 32306, United States

2. Department of Chemistry, Washington and Jefferson College, Washington, Pennsylvania 15301, United States

3. Department of Chemistry, Physics, & Engineering, Franciscan University, Steubenville, Ohio 43952, United States

4. Department of Chemistry & Biochemistry, Center for Computational Sciences, Duquesne University, Pittsburgh, Pennsylvania 15282, United States

5. Department of Chemistry, Marshall University, Huntington, West Virginia 25755, United States

6. Department of Chemistry & Biochemistry, Brigham Young University, Provo, Utah 84602, United States

Funder

Division of Chemistry

National High Magnetic Field Laboratory

Canada Foundation for Innovation

Genentech

University of Windsor

Ontario Innovation Trust

Natural Sciences and Engineering Research Council of Canada

Florida State University

Division of Materials Research

State of Florida

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.0c00421

Reference72 articles.

1. Modelling one- and two-dimensional solid-state NMR spectra

2. Combining solid-state NMR spectroscopy with first-principles calculations – a guide to NMR crystallography

3. Ring-chain tautomerism in solid-phase erythromycin A: evidence by solid-state NMR

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