ACOMS+ 및 학술지 리포지터리 설명회

  • 한국과학기술정보연구원(KISTI) 서울분원 대회의실(별관 3층)
  • 2024년 07월 03일(수) 13:30
 

  • P-ISSN2233-4203
  • E-ISSN2093-8950
  • ESCI, SCOPUS, KCI

논문 상세

Home > 논문 상세
  • P-ISSN 2233-4203
  • E-ISSN 2093-8950

A DFT Study on the Polarizability of Di-substituted Arene (o-, m-, p-) Molecules used as Supercharging Reagents during Electrospray Ionization Mass Spectrometry

A DFT Study on the Polarizability of Di-substituted Arene (o-, m-, p-) Molecules used as Supercharging Reagents during Electrospray Ionization Mass Spectrometry

Mass Spectrometry Letters / Mass Spectrometry Letters, (P)2233-4203; (E)2093-8950
2022, v.13 no.3, pp.49-57
https://doi.org/10.5478/MSL.2022.13.2.49
Daniel A. Abaye (University of Health and Allied Sciences)
Albert Aniagyei (University of Health and Allied Sciences)
David Adedia (University of Health and Allied Sciences)
Birthe V. Nielsen (University of Greenwich)
Francis Opoku (Kwame Nkrumah University of Science & Technology)
  • 다운로드 수
  • 조회수

초록

During electrospray ionization mass spectrometry (ESI-MS) analysis of proteins, the addition of supercharging agents allows for adjusting the maximal charge state, affecting the charge state distribution, and increases the number of ions reaching the detector thus, improving signal detection. We postulate that in di-substituted arene isomers, molecules with higher polarizability values should generate greater interactions and hence elicit higher signal intensities. Polarizability is an electronic parameter which has been demonstrated to predict many chemical interactions. Many properties can be predicted based on charge polarization. Molecular polarizability is a vital descriptor for explaining intermolecular interactions. We employed DFT (density functional/Hartree-Fock hybrid model, B3LYP)-derived descriptors and computed molecular polarizability for ten di- substituted arene reagents, each set made up of three (ortho, meta, para) isomers, with reported use as supercharging reagents during ESI experiments. The atomic electronic inputs were ionization potential (IP), electron affinity (EA), electronegativity (χ), hardness (η), chemical potential (µ), and dipole moment (D). We determined that the para isomers showed the highest polariz- ability values in nine of the ten sets. There was no difference between the ortho and meta isomers. Polarizability also increased with increasing complexity of the substituents on the benzene ring. Polarizability correlated positively with IP, EA, χ, η, and D but correlated negatively with chemical potential. This DFT study predicts that the para isomers of di-substituted arene isomers should elicit the strongest ESI responses. An experimental comparison of the three isomers, especially of larger supercharging molecules, could be carried out to establish this premise.

keywords
Polarizability, supercharging reagents, electrospray ionization, gas-phase, DFT


투고일Submission Date
2022-05-20
수정일Revised Date
2022-08-11
게재확정일Accepted Date
2022-08-16
상단으로 이동

Mass Spectrometry Letters