Molecular electrostatic potential as a general and versatile indicator for electronic substituent effects: statistical analysis and applications

Shin, Donghan; Jung, YounJoon

doi:10.1039/d2cp03244a

Cited by 22 publications

(10 citation statements)

References 96 publications

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“…MEPs are commonly employed in the form of reactivity maps that highlight probable sites for electrophile (electrode) binding on organic molecules. 36 This is a fundamental aspect of molecular modeling research. The MEP map is generated by using the DFT/CAM-B3LYP/6-311+G (d,p) method, and the maps are presented in Figure 4.…”

Section: Resultsmentioning

confidence: 99%

Design, Transport/Molecular Scale Electronics, Electric Properties, and a Conventional Quantum Study of a New Potential Molecular Switch for Nanoelectronic Devices

Hadi,

Gassoumi,

Nasr

et al. 2023

ACS Omega

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In this study, we examined the influence of an external electric field applied in two directions: horizontal (X-axis) and vertical (Y-axis) on the electronic and vibrational properties of a field-effect molecular switch, denoted as M. We employed density functional theory and quantum theory of atoms in molecules for this analysis. The current−voltage (I−V) characteristic curve of molecular switch system M was computed by applying the Landauer formula. The results showed that the switching mechanism depends on the direction of the electric field. When the electric field is applied along the X-axis and its intensity is around 0.01 au, OFF/ON switching mechanisms occur. By utilizing electronic localization functions and localized-orbital locator topological analysis, we observed significant intramolecular electronic charge transfer "back and forth" in Au−M−Au systems when compared to the isolated system. The noncovalent interaction revealed that the Au−M−Au complex is also stabilized by electrostatic interactions. However, if the electric field is applied along the Y-axis, a switching mechanism (OFF/ON) occurs when the electric field intensity reaches 0.008 au. Additionally, the local electronic phenomenological coefficients (L elec ) of this field-effect molecular switch were determined by using the Onsager phenomenological approach. It can also be predicted that the molecular electrical conductance (G) increases as L elec increases. Finally, the electronic and vibrational properties of the proposed models M and Au−M−Au exhibit a powerful switching mechanism that may potentially be employed in a new generation of electronic devices.

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Section: Resultsmentioning

confidence: 99%

Design, Transport/Molecular Scale Electronics, Electric Properties, and a Conventional Quantum Study of a New Potential Molecular Switch for Nanoelectronic Devices

Hadi,

Gassoumi,

Nasr

et al. 2023

ACS Omega

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“…Quantitative analysis of ESP plays a crucial role in predicting reaction sites, binding modes, and the thermodynamic properties of molecules. 29 Regarding energetic compounds, it enables the prediction of molecular density, the heat of sublimation, and other related properties. 30 Notably, a robust correlation exists between the distribution of ESP and the mechanical sensitivity of energetic compounds, to the extent that eqn (8) can even be employed for quantitative prediction of impact sensitivity.…”

Section: Resultsmentioning

confidence: 99%

Touching the density limits of energetic materials by molecular design

Li,

Wang,

Xue

2023

New J. Chem.

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“…Following these studies, a plethora of research studies have been pursued to understand the HB strength using MESP. 54,55 MESP has previously been used in our work to determine the precise sites of maximal HB energies and to establish a relationship between the lipophilicity and HB interaction energies of ringÁ Á ÁH 2 O complexes. 19 Recently, Suresh et al studied heterocycles in drugs which contain CO-HN motifs and proposed a theory for predicting HB bond strength using MESP parameters of interacting atoms of the ring system.…”

Section: Introductionmentioning

confidence: 99%

The fundamental nature and importance of electrostatic potential in hydrogen bond formation: a case study of heterocycles frequently observed in drugs

Haritha,

Suresh

2023

New J. Chem.

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Molecular electrostatic potential as a general and versatile indicator for electronic substituent effects: statistical analysis and applications

Abstract: It is necessary to quantitatively determine substituent effects to accurately elucidate reaction mechanisms in the field of organic chemistry. This paper reports that the molecular electrostatic potential (ESP) can be...

Cited by 22 publications

References 96 publications

Design, Transport/Molecular Scale Electronics, Electric Properties, and a Conventional Quantum Study of a New Potential Molecular Switch for Nanoelectronic Devices

Design, Transport/Molecular Scale Electronics, Electric Properties, and a Conventional Quantum Study of a New Potential Molecular Switch for Nanoelectronic Devices

Touching the density limits of energetic materials by molecular design

The fundamental nature and importance of electrostatic potential in hydrogen bond formation: a case study of heterocycles frequently observed in drugs

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