Microhydrated 3‐Methyl‐3‐oxetanemethanol: Evolution of the Hydrogen‐Bonding Network from Chains to Cubes

W Sun, M Schnell - Angewandte Chemie, 2022 - Wiley Online Library
Broadband rotational spectroscopy is used to investigate the geometries of 3‐methyl‐3‐
oxetanemethanol and its complexes with up to six water molecules, which are produced in …

Alternating 1-Phenyl-2, 2, 2-Trifluoroethanol Conformational Landscape With the Addition of One Water: Conformations and Large Amplitude Motions

CD Carlson, AS Hazrah, D Mason, Q Yang… - The Journal of …, 2022 - ACS Publications
The 1: 1 adduct of 1-phenyl-2, 2, 2-trifluoroethanol (PhTFE), a chiral fluoroalcohol, with water
was investigated using chirped pulse Fourier transform microwave spectroscopy and …

Improved semi-experimental equilibrium structure and high-level theoretical structures of ketene

HH Smith, BJ Esselman, SA Wood… - The Journal of …, 2023 - pubs.aip.org
The millimeter-wave rotational spectrum of ketene (H 2 C= C= O) has been collected and
analyzed from 130 to 750 GHz, providing highly precise spectroscopic constants from a …

Bayesian analysis of theoretical rotational constants from low-cost electronic structure methods

KLK Lee, M McCarthy - The Journal of Physical Chemistry A, 2020 - ACS Publications
With an ever-increasing usage of electronic structure programs by the microwave
spectroscopy community, there is a growing need to assess the performance of commonly …

Molecule identification with rotational spectroscopy and probabilistic deep learning

M McCarthy, KLK Lee - The Journal of Physical Chemistry A, 2020 - ACS Publications
A proof-of-concept framework for identifying molecules of unknown elemental composition
and structure using experimental rotational data and probabilistic deep learning is …

Revealing Internal Rotation and 14N Nuclear Quadrupole Coupling in the Atmospheric Pollutant 4-Methyl-2-nitrophenol: Interplay of Microwave Spectroscopy and …

S Baweja, E Antonelli, S Hussain, A Fernández-Ramos… - Molecules, 2023 - mdpi.com
The structure and interactions of oxygenated aromatic molecules are of atmospheric interest
due to their toxicity and as precursors of aerosols. Here, we present the analysis of 4-methyl …

Theoretical and Microwave Spectroscopic Characterization of Cyclobutenone: Planar or Puckered?

MJ Carrillo, D Marasinghe, EB Feeley… - The Journal of …, 2023 - ACS Publications
Cyclobutenone was characterized by high-resolution Fourier transform microwave
spectroscopy for the first time. High-level, first-principles quantum chemical calculations at …

Hydration of the simplest α-keto acid: A rotational spectroscopic and ab initio study of the pyruvic acid–water complex

EG Schnitzler, NA Seifert, S Ghosh, J Thomas… - Physical Chemistry …, 2017 - pubs.rsc.org
Intermolecular interactions between pyruvic acid, the simplest α-keto acid, and water are
important in bio-and atmospheric chemistry. In this context, the pure rotational spectrum of …

Rotational spectrum and ring structures of silacyclohex-2-ene and 1, 1-difluorosilacyclohex-2-ene

NT Moon, AJ Duerden, TMC McFadden… - The Journal of …, 2023 - ACS Publications
Silacyclohex-2-ene and 1, 1-difluorosilacyclohex-2-ene have been synthesized, and the
chirped-pulse, Fourier-transform microwave spectra of each have been observed and …

Bifunctional hydrogen bonding of imidazole with water explored by rotational spectroscopy and DFT calculations

E Gougoula, DJ Cole, NR Walker - The Journal of Physical …, 2020 - ACS Publications
Laser vaporization of imidazole in the presence of an argon buffer gas has allowed the
generation and isolation of two isomers of an imidazole monohydrate complex, denoted …