PMID- 34340374
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20210804
LR  - 20210804
IS  - 1089-7690 (Electronic)
IS  - 0021-9606 (Linking)
VI  - 155
IP  - 4
DP  - 2021 Jul 28
TI  - A comprehensive computational and principal component analysis on various choline 
      chloride-based deep eutectic solvents to reveal their structural and 
      spectroscopic properties.
PG  - 044308
LID - 10.1063/5.0052569 [doi]
AB  - In this study, the quantum chemical properties, nonbonding interactions, and 
      spectroscopic insights of a wide variety of choline chloride (ChCl)-based deep 
      eutectic solvents were investigated employing molecular dynamics (MD), density 
      functional theory, and spectroscopic analyses. Nine experimentally reported 
      ChCl-based deep eutectic solvents (DESs) were selected for this study where ChCl 
      was common in all the DESs and the hydrogen bond donors (HBDs) were varied. The 
      most energetically favorable cluster was selected using MD simulation followed by 
      density functional theory calculation. The most stable cluster structures were 
      fully optimized, and their quantum chemical properties and IR spectra were 
      computed at the omegaB97XD/6-31G++(d,p) level of theory. Principal component analysis 
      was performed to distinguish their behavioral differences and to find out if any 
      correlation exists among the 1:1 and 1:2 clusters. The atom-atom radial 
      distribution functions based on MD simulations revealed that several hydrogen 
      bonds were formed among the donor and acceptor molecules. However, the most 
      prominent hydrogen bonds were found to be N-H(HBD)cdots, three dots, centeredCl(-) for ChCl:U, ChCl:TU, and 
      ChCl:Ace and O-H(HBD)cdots, three dots, centeredCl(-) for ChCl:Glu, ChCl:Ma, ChCl:Ox, ChCl:Gly, and 
      ChCl:Phe. Both N-H(HBD)cdots, three dots, centeredCl(-) and O-H(HBD)cdots, three dots, centeredCl(-) were major interactions for 
      ChCl:Pro, where Cl(-) worked as a bridge between Ch(+) and the respective donors. 
      In addition, the -OH of Ch(+) showed strong intermolecular interactions with the 
      acceptor groups of the donor molecules, such as C=O and O-H. This study has tried 
      to extract a pattern of the contributions of HBDs by comparing the structural, 
      spectroscopic, and thermodynamic properties of ChCl-based DESs, which have also 
      been successfully correlated with the intermolecular interactions.
FAU - Rain, Mahmudul Islam
AU  - Rain MI
AUID- ORCID: 0000000273607458
AD  - Division of Quantum Chemistry, The Red-Green Research Center, BICCB, 16, 
      Tejkunipara, Tejgaon, Dhaka 1215, Bangladesh.
FAU - Iqbal, Humayun
AU  - Iqbal H
AUID- ORCID: 0000000243765789
AD  - Division of Quantum Chemistry, The Red-Green Research Center, BICCB, 16, 
      Tejkunipara, Tejgaon, Dhaka 1215, Bangladesh.
FAU - Saha, Mousumi
AU  - Saha M
AUID- ORCID: 0000000291740105
AD  - Division of Quantum Chemistry, The Red-Green Research Center, BICCB, 16, 
      Tejkunipara, Tejgaon, Dhaka 1215, Bangladesh.
FAU - Ali, Md Ackas
AU  - Ali MA
AUID- ORCID: 0000000282353517
AD  - Division of Quantum Chemistry, The Red-Green Research Center, BICCB, 16, 
      Tejkunipara, Tejgaon, Dhaka 1215, Bangladesh.
FAU - Chohan, Harmeet Kaur
AU  - Chohan HK
AD  - Department of Physical Sciences, University of Arkansas-Fort Smith, Fort Smith, 
      Arkansas 72913-3649, USA.
FAU - Rahman, Md Sajjadur
AU  - Rahman MS
AUID- ORCID: 0000000229964845
AD  - Department of Chemistry and Biochemistry, South Dakota State University, 
      Brookings, South Dakota 57007, USA.
FAU - Halim, Mohammad A
AU  - Halim MA
AUID- ORCID: 0000000216987044
AD  - Department of Physical Sciences, University of Arkansas-Fort Smith, Fort Smith, 
      Arkansas 72913-3649, USA.
LA  - eng
PT  - Journal Article
PL  - United States
TA  - J Chem Phys
JT  - The Journal of chemical physics
JID - 0375360
SB  - IM
EDAT- 2021/08/04 06:00
MHDA- 2021/08/04 06:01
CRDT- 2021/08/03 05:28
PHST- 2021/08/03 05:28 [entrez]
PHST- 2021/08/04 06:00 [pubmed]
PHST- 2021/08/04 06:01 [medline]
AID - 10.1063/5.0052569 [doi]
PST - ppublish
SO  - J Chem Phys. 2021 Jul 28;155(4):044308. doi: 10.1063/5.0052569.