{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,18]],"date-time":"2026-08-18T15:20:36Z","timestamp":1787066436895,"version":"build-2736575974"},"reference-count":97,"publisher":"Wiley","issue":"31","license":[{"start":{"date-parts":[[2020,9,10]],"date-time":"2020-09-10T00:00:00Z","timestamp":1599696000000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[2020,12,5]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>\n                    Nitreones are compounds with oxidation state 1 at the nitrogen, these compounds carry formal positive charge as well as two lone pairs of electrons at nitrogen center. These compounds are also known as divalent N\n                    <jats:sup>I<\/jats:sup>\n                    compounds and can be represented with the general formula L\u2009\u2192\u2009N\n                    <jats:sup>+<\/jats:sup>\n                    \u2009\u2190\u2009L, where L is an electron donating ligand. In the recent past, several divalent N\n                    <jats:sup>I<\/jats:sup>\n                    compounds have been reported with L =\n                    <jats:italic>N<\/jats:italic>\n                    \u2010heterocyclic carbene (NHC), remote\n                    <jats:italic>N<\/jats:italic>\n                    \u2010heterocyclic carbene (\n                    <jats:italic>r<\/jats:italic>\n                    NHC), carbocyclic carbene (CCC) and diaminocarbene. Recently, our group reported that a novel six\u2010membered CCC (cyclohexa\u20102,5\u2010diene\u20104\u2010[diaminomethynyl]\u20101\u2010ylidene) can stabilize N\n                    <jats:sup>+<\/jats:sup>\n                    center in nitreones. As an independent carbene, this species is very unstable. In this work, modulation of this CCC using (a) annulation, (b) heterocyclic ring modification, (c) substitutions adjacent to the carbenic carbon, (d) exocyclic double bond insertion and (e) ring contraction, has been reported. These modulations and quantum chemical analyses helped in the identification of five new six\u2010membered CCCs which carry improved donation and stability properties. Further, these CCCs were employed in the design of new divalent N\n                    <jats:sup>I<\/jats:sup>\n                    compounds (nitreones) which carry coordination bonds between ligands and N\n                    <jats:sup>+<\/jats:sup>\n                    center. The molecular and electronic structure properties, and the donor\u2192acceptor coordination interactions present in the resultant low oxidation state divalent N\n                    <jats:sup>I<\/jats:sup>\n                    compounds have been explored.\n                  <\/jats:p>","DOI":"10.1002\/jcc.26417","type":"journal-article","created":{"date-parts":[[2020,9,28]],"date-time":"2020-09-28T18:02:03Z","timestamp":1601316123000},"page":"2624-2633","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":20,"title":["Divalent\n                    <scp>\n                      N\n                      <sup>I<\/sup>\n                    <\/scp>\n                    Compounds: Identifying new Carbocyclic Carbenes to Design Nitreones using Quantum Chemical Methods"],"prefix":"10.1002","volume":"41","author":[{"given":"Neha","family":"Patel","sequence":"first","affiliation":[{"name":"Department of Medicinal Chemistry National Institute of Pharmaceutical Education and Research (NIPER)  S. A. S. Nagar Punjab India"},{"name":"Biocon Bristol\u2010Myers Squibb R&amp;D Center (BBRC) Syngene International Ltd.  Bengaluru Karnataka India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Minhajul","family":"Arfeen","sequence":"additional","affiliation":[{"name":"Department of Medicinal Chemistry National Institute of Pharmaceutical Education and Research (NIPER)  S. A. S. Nagar Punjab India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5240-2077","authenticated-orcid":false,"given":"Tejender","family":"Singh","sequence":"additional","affiliation":[{"name":"Department of Medicinal Chemistry National Institute of Pharmaceutical Education and Research (NIPER)  S. A. S. Nagar Punjab India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8321-3145","authenticated-orcid":false,"given":"Shweta","family":"Bhagat","sequence":"additional","affiliation":[{"name":"Department of Medicinal Chemistry National Institute of Pharmaceutical Education and Research (NIPER)  S. A. S. Nagar Punjab India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ajay","family":"Sakhare","sequence":"additional","affiliation":[{"name":"Department of Medicinal Chemistry National Institute of Pharmaceutical Education and Research (NIPER)  S. A. S. Nagar Punjab India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Prasad V.","family":"Bharatam","sequence":"additional","affiliation":[{"name":"Department of Medicinal Chemistry National Institute of Pharmaceutical Education and Research (NIPER)  S. A. S. 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