Title

Nitriles as Directionally Tolerant Hydrogen Bond Acceptors: IR-UV ion Depletion Spectroscopy of Benzenepropanenitrile and its Hydrate Clusters

Document Type

Article

Publication Date

9-2016

Publication Details

This article was originally published as:

Robertson, P. A., Lobo, I. A., Wilson, D. J. & Robertson, E. G. (2016) Nitriles as directionally tolerant hydrogen bond acceptors: IR-UV ion depletion spectroscopy of benzenepropanenitrile and its hydrate clusters. Chemical Physics Letters, 660, 221-227. doi: 10.1016/j.cplett.2016.08.029

ISSN: 0009-2614

ANZSRC / FoR Code

030701 Quantum Chemistry

Reportable Items

C1

Abstract

Benzenepropanenitrile (BPN) and its hydrate clusters are studied by R2PI and IR-UV ion-depletion spectroscopy in the CH/OH stretch regions, aided by theoretical calculations. A single water molecule binds to the terminal nitrile ‘lone-pair’ of the anti-BPN host, but there is also evidence for a side-type structure with OH donating to the nitrile π-electrons. In the gauche-BPN cluster, water is located at an intermediate angle that facilitates O⋯HC(ortho) interaction. A wide range of attachment angles is possible, as the intrinsic preference for linear hydrogen bonding is mediated by additional CH⋯O interactions that depend on molecular geometry near the nitrile group.

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David Wilson is affiliated with Avondale College of Higher Education as a Conjoint Senior Lecturer

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