Comment on “Revisiting the formation of cyclic clusters in liquid ethanol” [J. Chem. Phys. 144, 154302 (2016)]

Hull, Killian; Soliday, Rebekah M.; Sumner, Isaiah

doi:10.1063/1.5047417

Cited by 2 publications

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“…The faculty published 2 peer‐reviewed books, [ 238,239 ] 9 peer‐reviewed book chapters, [ 240–248 ] and 115 peer‐reviewed research papers. [ 249–363 ] This comes to 1.6 peer‐reviewed products/faculty/year during the 3‐year grant period, which is 3.2 times the rate of publication for natural science faculty at PUIs. [ 46 ]…”

Section: Research Accomplishments (Intellectual Merit) and Transformamentioning

confidence: 99%

Twenty years of exceptional success: The molecular education and research consortium in undergraduate computational chemistry (MERCURY)

Shields

2020

Int J of Quantum Chemistry

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The molecular education and research consortium in undergraduate computational chemistry (MERCURY) consortium, established in 2000, has contributed greatly to the scientific development of faculty and undergraduates. The MERCURY faculty peer-reviewed publication rate from 2001 to 2019 of 1.7 papers/faculty/year is 3.4 times the rate of the physical science faculty at primarily undergraduate institutions. We have worked with over 1000 students on research projects since 2001, and 75% of our undergraduate research students have been under-represented in chemistry, either female or students of color. Approximately half of our alumni attend graduate school for the purpose of obtaining advanced degrees in STEM fields, and two-thirds are female and/or students of color. We have had more than 1600 attendees at 18 MERCURY conferences, including 111 invited speakers, 61 of whom have been female and/or faculty of color. In this paper, the research accomplishments, transformational outcomes, and scientific productivity of the MERCURY faculty are highlighted.

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Section: Research Accomplishments (Intellectual Merit) and Transformamentioning

confidence: 99%

Twenty years of exceptional success: The molecular education and research consortium in undergraduate computational chemistry (MERCURY)

Shields

2020

Int J of Quantum Chemistry

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“…They concluded that the existence of monomers in liquid ethanol is highly unlikely and that the formation of a trimer and a bigger cyclic cluster is built upon the dimers. [ 11 ] Hull et al [ 28 ] revisited the assignments of Balanay, Kim and Fan [ 11 ] and found that some assigned peaks are attributed to the cyclohexane solvent. They showed that monomers also contribute to liquid ethanol, consistent with a multitude of solution phase studies.…”

Section: Introductionmentioning

confidence: 99%

“…They showed that monomers also contribute to liquid ethanol, consistent with a multitude of solution phase studies. [ 28 ]…”

Section: Introductionmentioning

confidence: 99%

“…As far as experimental studies are concerned, IR spectra of the ethanol clusters in both liquid and gas phases have been reported. [6,11,[14][15][16][17][18][19][20][21][22][23][24][25][26][27][28] Recently, Balanay, Kim and Fan [11] revisited the formation of cyclic clusters in liquid ethanol. They concluded that the existence of monomers in liquid ethanol is highly unlikely and that the formation of a trimer and a bigger cyclic cluster is built upon the dimers.…”

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“…They showed that monomers also contribute to liquid ethanol, consistent with a multitude of solution phase studies. [28] IR plus vacuum ultraviolet photodissociation spectra of the ethanol clusters have been observed by Hu, Fu and Bernstein [24] using highsensitivity mass-selective IR spectroscopy. The IR spectra of the ethanol monomer and clusters up to heptamer have been reported in both CHstretching (2800-3100 cm −1 ) and OH-stretching (3100-3800 cm −1 ) modes.…”

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Theoretical infrared spectrum of the ethanol hexamer

Malloum

Fifen

Conradie

2020

Int J of Quantum Chemistry

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The hydrogen bond network of ethanol clusters is among the most complex hydrogen bond networks of molecular clusters. One of the reasons of its complexity arises from the number of possible ethanol monomers (there are three isoenergetic isomers of the ethanol monomer). This leads to difficulties in the exploration of potential energy surfaces (PESs) of ethanol clusters. In this work, we have explored the PES of the ethanol hexamer at the MP2/aug-cc-pVDZ level of theory. We have provided structures and their relative stability at 0 K and for temperatures ranging from 20 to 400 K in the gas phase. These structures are used to compute the theoretical infrared (IR) spectrum of the ethanol hexamer at the MP2/aug-cc-pVDZ level of theory. As a result, 98 different structures have been investigated, and six isomers are reported to be the most isoenergetically stable structures of the ethanol hexamer. These isomers are folded cyclic structures in which the stability is enhanced by the implication of CHÁ Á ÁO interactions. Our investigations show that the PES of the ethanol hexamer is very flat, yielding several isoenergetic structures. Furthermore, we have noted that several isomers contribute to the population of the ethanol hexamer at high temperatures. As far as the IR spectroscopic study is concerned, we have found that the IR spectra of the most stable structures are in good agreement with the experiment.Considering this agreement, these structures are used to assign the experimental peaks in the CH-stretching region. We concluded that the stability of the structures of the ethanol hexamer is related both to OHÁ Á ÁO hydrogen bonds and CHÁ Á ÁO interactions. Overall, we have found that the IR spectrum of the ethanol hexamer, calculated from the contribution of all the possible stable structures weighted by their probability, excellently reproduce the experimental spectrum of the ethanol hexamer. K E Y W O R D S ethanol clusters, ethanol hexamer, infrared spectrum, relative population, Voigt profile 1 | INTRODUCTIONLiquid ethanol has important applications in industries, and it is widely used as a solvent in chemical processes. Besides, ethanol has many applications in medicine and pharmacology. [1] Understanding of some properties of liquid ethanol is related to the hydrogen bond networks of ethanol clusters (EtOH) n . The hydrogen bond networks of the ethanol clusters are among the most complex hydrogen bond networks in molecular clusters. One of the reasons of this complexity is the high number of possible stable structures of the ethanol monomer (there are three isoenergetic isomers of the ethanol monomer: gauche−, trans, and gauche+ related to the value of the CCOH dihedral angles −60 , 180 , and +60 , respectively). [2][3][4] Most of the investigations performed on ethanol clusters are limited to the ethanol dimer due to difficulties arising from the exploration of the potential energy surfaces (PESs) of the ethanol clusters. [2,3,[5][6][7][8][9][10][11] Reliable investigations performed on the ethanol dimer,

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Comment on “Revisiting the formation of cyclic clusters in liquid ethanol” [J. Chem. Phys. 144, 154302 (2016)]

Cited by 2 publications

References 16 publications

Twenty years of exceptional success: The molecular education and research consortium in undergraduate computational chemistry (MERCURY)

Twenty years of exceptional success: The molecular education and research consortium in undergraduate computational chemistry (MERCURY)

Theoretical infrared spectrum of the ethanol hexamer

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