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 …
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 …
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 …
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 …
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 …
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 …
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 …
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
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 …
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 …
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
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 …
generation and isolation of two isomers of an imidazole monohydrate complex, denoted …