{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,14]],"date-time":"2026-09-14T20:48:29Z","timestamp":1789418909862,"version":"build-2803163510"},"reference-count":58,"publisher":"American Chemical Society (ACS)","issue":"29","license":[{"start":{"date-parts":[[2023,7,18]],"date-time":"2023-07-18T00:00:00Z","timestamp":1689638400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2023,7,18]],"date-time":"2023-07-18T00:00:00Z","timestamp":1689638400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2023,7,18]],"date-time":"2023-07-18T00:00:00Z","timestamp":1689638400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/501100001843","name":"Science and Engineering Research Board","doi-asserted-by":"publisher","award":["CRG\/2020\/002696"],"award-info":[{"award-number":["CRG\/2020\/002696"]}],"id":[{"id":"10.13039\/501100001843","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100007116","name":"Indian Institute of Science Education and Research Pune","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100007116","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Phys. Chem. A"],"published-print":{"date-parts":[[2023,7,27]]},"DOI":"10.1021\/acs.jpca.3c03103","type":"journal-article","created":{"date-parts":[[2023,7,18]],"date-time":"2023-07-18T21:06:16Z","timestamp":1689714376000},"page":"6081-6090","source":"Crossref","is-referenced-by-count":4,"title":["Modulation of n \u2192 \u03c0* Interaction in the Complexes of <i>p<\/i>-Substituted Pyridines with Aldehydes: A Theoretical Study"],"prefix":"10.1021","volume":"127","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-4393-7859","authenticated-orcid":true,"given":"Prakash","family":"Panwaria","sequence":"first","affiliation":[{"name":"Department of Chemistry, Indian Institute of Science Education and Research Pune, Dr. Homi Bhabha Road, Pashan, Pune, Maharashtra 411008, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2124-0631","authenticated-orcid":true,"given":"Aloke","family":"Das","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Indian Institute of Science Education and Research Pune, Dr. Homi Bhabha Road, Pashan, Pune, Maharashtra 411008, India"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2023,7,18]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1039\/c4cp05536e"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1021\/acs.accounts.7b00121"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1039\/d0cp03557b"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1039\/d2cp02070j"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-017-00081-x"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1002\/chem.201902382"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1039\/d0sc03060k"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1038\/nchembio.406"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1002\/pro.2413"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1021\/jo201389d"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201106621"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1021\/ja907184g"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1021\/ja071310l"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1021\/acscatal.8b04142"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1039\/C8CP00655E"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.2c08641"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1021\/ja01452a015"},{"key":"ref18\/cit18","volume-title":"An introduction to hydrogen bonding","author":"Jeffrey G. A.","year":"1997"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1351\/PAC-REC-10-01-02"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1139\/v53-148"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1021\/ja00796a058"},{"key":"ref22\/cit22","doi-asserted-by":"crossref","DOI":"10.1002\/0470011149","volume-title":"Infrared Spectroscopy: Fundamentals and Applications","author":"Stuart B. H.","year":"2004"},{"key":"ref23\/cit23","doi-asserted-by":"crossref","first-page":"57","DOI":"10.1007\/978-981-33-6084-6_3","volume-title":"Modern Techniques of Spectroscopy: Basics, Instrumentation, and Applications","author":"Panwaria P.","year":"2021"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.0c03183"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1039\/C7CP05265K"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1021\/jp8110474"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1002\/asia.201901158"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1002\/cphc.202200330"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201511925"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1039\/C8CP07660J"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.8b02398"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1021\/ja005542v"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1021\/ja4033583"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1021\/ja0166904"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1021\/acs.orglett.1c00834"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1063\/1.4962358"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201409057"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.8b01719"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1039\/C9CP04088A"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1039\/D2CP01611G"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1039\/C3CP54169J"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.6b03119"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1039\/C8SC04221G"},{"key":"ref44\/cit44","unstructured":"Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X. H. H. P.; Izmaylov, A. F. B. J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J. J. A.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, N. J.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, \u00d6.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J.  GAUSSIAN 09, Revision D.01, Gaussian, Inc., Wallingford CT (2009)."},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1080\/00268977000101561"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1016\/0301-0104(81)85090-2"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1021\/cr9904009"},{"key":"ref48\/cit48","volume-title":"Valency and Bonding: A Natural Bond Orbital Donor-Acceptor Perspective","author":"Weinhold F.","year":"2005"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.23266"},{"key":"ref50\/cit50","unstructured":"Zhurko, G. Chemcraft - graphical software for visualization of quantum chemistry computations. Version 1.8, build 648. https:\/\/www.chemcraftprog.com; 2005."},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1021\/ar00109a003"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1016\/0040-4020(68)88057-3"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.22885"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1021\/ja100936w"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1021\/ct100641a"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1080\/00268976.2014.952696"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1021\/cr00002a004"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1039\/C4CP04617J"}],"container-title":["The Journal of Physical Chemistry A"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jpca.3c03103","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jpca.3c03103","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,7,27]],"date-time":"2023-07-27T08:18:00Z","timestamp":1690445880000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jpca.3c03103"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2023,7,18]]},"references-count":58,"journal-issue":{"issue":"29","published-print":{"date-parts":[[2023,7,27]]}},"alternative-id":["10.1021\/acs.jpca.3c03103"],"URL":"https:\/\/doi.org\/10.1021\/acs.jpca.3c03103","relation":{},"ISSN":["1089-5639","1520-5215"],"issn-type":[{"value":"1089-5639","type":"print"},{"value":"1520-5215","type":"electronic"}],"subject":[],"published":{"date-parts":[[2023,7,18]]}}}