DFT calculations of the tautomerization and NLO properties of 5-amino-7-(pyrrolidin-1-yl)-2,4,4-trimethyl-1,4-dihydro-1,6-naphthyridine-8-carbonitrile (APNC)

field_of_study

Blank

university

Al-Azhar University – Gaza

authors

Wazzan N.; Safi Z.

authors_full_names

Wazzan, Nuha (36155094500); Safi, Zaki (16199979600)

authors_id

36155094500; 16199979600

year

2017

source_title

Journal of Molecular Structure

article_title

DFT calculations of the tautomerization and NLO properties of 5-amino-7-(pyrrolidin-1-yl)-2,4,4-trimethyl-1,4-dihydro-1,6-naphthyridine-8-carbonitrile (APNC)

volume

1143

page_start

397

page_end

404

publisher

Elsevier B.V.

affiliations

King Abdulaziz University, Chemistry Department, Faculty of Science, P.O Box 42805, Jeddah, 21589, Saudi Arabia; Al Azhar University-Gaza, Chemistry Department, Faculty of Science, P.O Box 1277, Gaza, Palestine

authors_with_affiliations

Wazzan N., King Abdulaziz University, Chemistry Department, Faculty of Science, P.O Box 42805, Jeddah, 21589, Saudi Arabia; Safi Z., Al Azhar University-Gaza, Chemistry Department, Faculty of Science, P.O Box 1277, Gaza, Palestine

corresponding_author

N. Wazzan; King Abdulaziz University, Chemistry Department, Faculty of Science, Jeddah, P.O Box 42805, 21589, Saudi Arabia; email: nwazzan@kau.edu.sa

cited_by

31

doi

10.1016/j.molstruc.2017.04.101

author_keywords

Intramolecular proton transfer; Naphthyridine derivatives; NLO; Tautomerization; Traditional hybrid and LC-DFT

index_keywords

Electronic properties; Nitrogen compounds; Electronic density; Interconversions; Intramolecular proton transfer; Molecular geometries; Naphthyridine; Photochromic properties; Tautomerizations; Traditional hybrid and LC-DFT; Photochromism