000168643 001__ 168643
000168643 005__ 20260217205612.0
000168643 0247_ $$2doi$$a10.1039/d5dt02386f
000168643 0248_ $$2sideral$$a148062
000168643 037__ $$aART-2026-148062
000168643 041__ $$aeng
000168643 100__ $$aPolo, Alvaro
000168643 245__ $$aUnveiling n → π* interactions: convergence of quantum crystallography and computational insights
000168643 260__ $$c2026
000168643 5060_ $$aAccess copy available to the general public$$fUnrestricted
000168643 5203_ $$aWe report the identification and characterization of a n → π* interaction between halide anions and a cationic purine nucleobase. Through a combined quantum crystallographic and computational approach, we demonstrate that perpendicular anion⋯(sp2)carbon contacts occur consistently at the C2 position of the purine nucleobase, with geometries and energies comparable to hydrogen bonds. High-resolution X-ray charge density analysis of 2[Br]·H2O confirms the existence of a bond path and an electron density depletion on C2, supporting a charge-transfer interaction. Complementary theoretical studies reveal a lone pair-to-π* orbital delocalization mechanism, with second-order NBO energies up to 6 kcal mol−1. The interaction persists with various anions, hydration levels, and C2 substitutions, highlighting its robustness and potential relevance in supramolecular chemistry. This study provides the experimental validation of an n → π* contact, supported by topological and electrostatic descriptors.
000168643 536__ $$9info:eu-repo/grantAgreement/ES/DGA/E05-23R$$9info:eu-repo/grantAgreement/ES/DGA/E42-23R$$9info:eu-repo/grantAgreement/ES/MCIU-AEI-FEDER/PID2021-122406NB-I00
000168643 540__ $$9info:eu-repo/semantics/embargoedAccess$$aAll rights reserved$$uhttp://www.europeana.eu/rights/rr-f/
000168643 655_4 $$ainfo:eu-repo/semantics/article$$vinfo:eu-repo/semantics/publishedVersion
000168643 700__ $$0(orcid)0000-0002-7063-1292$$aGarcía-Orduña, Pilar
000168643 700__ $$aEcheverría, Jorge
000168643 700__ $$0(orcid)0000-0002-8220-6031$$aSanz Miguel, Pablo J.$$uUniversidad de Zaragoza
000168643 7102_ $$12010$$2760$$aUniversidad de Zaragoza$$bDpto. Química Inorgánica$$cÁrea Química Inorgánica
000168643 773__ $$g(2026), [8 p.]$$pDalton Trans.$$tDalton Transactions$$x1477-9226
000168643 8564_ $$s972488$$uhttps://zaguan.unizar.es/record/168643/files/texto_completo.pdf$$yVersión publicada$$zinfo:eu-repo/date/embargoEnd/2026-12-19
000168643 8564_ $$s2742912$$uhttps://zaguan.unizar.es/record/168643/files/texto_completo.jpg?subformat=icon$$xicon$$yVersión publicada$$zinfo:eu-repo/date/embargoEnd/2026-12-19
000168643 909CO $$ooai:zaguan.unizar.es:168643$$particulos$$pdriver
000168643 951__ $$a2026-02-17-20:49:25
000168643 980__ $$aARTICLE