A theoretical study on 2-chloro-5-(2-hydroxyethyl)-4-methoxy-6-methylpyrimidine by DFT/ab initio calculations
Quantum chemical calculations have been performed to study the molecular geometry, 1H and 13C NMR chemical shifts, conformational, natural bond orbital (NBO) and nonlinear optical (NLO) properties of the 2-chloro-5-(2-hydroxyethyl)-4- methoxy-6-methylpyrimidine molecule in the ground state using DFT...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Sciendo
2015-06-01
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| Series: | Materials Science-Poland |
| Subjects: | |
| Online Access: | http://www.degruyter.com/view/j/msp.2015.33.issue-2/msp-2015-0039/msp-2015-0039.xml?format=INT |