TY - JOUR
T1 - Competition between In-Plane vs Above-Plane Configurations of Water with Aromatic Molecules
T2 - Non-Covalent Interactions in 1,4-Naphthoquinone-(H2O)1-3Complexes
AU - Baweja, Shefali
AU - Panchagnula, Sanjana
AU - Sanz, M. Eugenia
AU - Evangelisti, Luca
AU - Pérez, Cristóbal
AU - West, Channing
AU - Pate, Brooks H.
N1 - Funding Information:
The authors are thankful for funding from the EU FP7 (Marie Curie Grant PCIG12-GA-2012-334525), King’s College London and the NSF (Grant NSF CHE-1904686). They also acknowledge use of the research computing facility at King’s College London, Rosalind ( https://rosalind.kcl.ac.uk ). S.B. thanks King’s College London for a PGR International Scholarship. L.E. was supported by Marie Curie Fellowship PIOF-GA-2012-328405. L.E. also thanks University of Bologna (RFO) and is thankful for the CINECA award under the ISCRA initiative.
Publisher Copyright:
© 2022 American Chemical Society.
PY - 2022/10/13
Y1 - 2022/10/13
N2 - Non-covalent interactions between aromatic molecules and water are fundamental in many chemical and biological processes, and their accurate description is essential to understand molecular relative configurations. Here we present the rotational spectroscopy study of the water complexes of the polycyclic aromatic hydrocarbon 1,4-naphthoquinone (1,4-NQ). In 1,4-NQ-(H2O)1,2, water molecules bind through O-H···O and C-H···O hydrogen bonds and are located on the plane of 1,4-NQ. For 1,4-NQ-(H2O)3, in-plane and above-plane water configurations are observed exhibiting O-H···O, C-H···O, and lone pair···π-hole interactions. The observation of different water arrangements for 1,4-NQ-(H2O)3 allows benchmarking theoretical methods and shows that they have great difficulty in predicting energy orderings due to the strong competition of C-H···O binding with πand π-hole interactions. This study provides important insight into water interactions with aromatic systems and the challenges in their modeling.
AB - Non-covalent interactions between aromatic molecules and water are fundamental in many chemical and biological processes, and their accurate description is essential to understand molecular relative configurations. Here we present the rotational spectroscopy study of the water complexes of the polycyclic aromatic hydrocarbon 1,4-naphthoquinone (1,4-NQ). In 1,4-NQ-(H2O)1,2, water molecules bind through O-H···O and C-H···O hydrogen bonds and are located on the plane of 1,4-NQ. For 1,4-NQ-(H2O)3, in-plane and above-plane water configurations are observed exhibiting O-H···O, C-H···O, and lone pair···π-hole interactions. The observation of different water arrangements for 1,4-NQ-(H2O)3 allows benchmarking theoretical methods and shows that they have great difficulty in predicting energy orderings due to the strong competition of C-H···O binding with πand π-hole interactions. This study provides important insight into water interactions with aromatic systems and the challenges in their modeling.
UR - http://www.scopus.com/inward/record.url?scp=85139569688&partnerID=8YFLogxK
U2 - 10.1021/acs.jpclett.2c02618
DO - 10.1021/acs.jpclett.2c02618
M3 - Article
C2 - 36200782
AN - SCOPUS:85139569688
SN - 1948-7185
VL - 13
SP - 9510
EP - 9516
JO - Journal of physical chemistry letters
JF - Journal of physical chemistry letters
IS - 40
ER -