Electrostatic Potential (ESP) Surface Calculations and Analysis Using Gaussian || Part 4
- last year
In this tutorial video, I'm discussing about Electrostatic Potential (ESP) Surface Calculations Using Gaussian software.
Electrostatic potential maps, also known as electrostatic potential energy maps, or molecular electrical potential surfaces, illustrate the charge distributions of molecules three-dimensionally. These maps allow us to visualize variably charged regions of a molecule. Knowledge of the charge distributions can be used to determine how molecules interact with one another.
The molecular electrostatic potential (MEP) at a given point p(x,y,z) in the vicinity of a molecule is the force acting on a positive test charge (a proton) located at p through the electrical charge cloud generated through the molecule's electrons and nuclei.
Electrostatic potential maps are very useful three-dimensional diagrams of molecules. They enable us to visualize the charge distributions of molecules and charge-related properties of molecules. They also allow us to visualize the size and shape of molecules. In organic chemistry, electrostatic potential maps are invaluable in predicting the behavior of complex molecules.
The first step involved in creating an electrostatic potential map is collecting a very specific type of data: electrostatic potential energy. An advanced computer program calculates the electrostatic potential energy at a set distance from the nuclei of the molecule. Electrostatic potential energy is fundamentally a measure of the strength of the nearby charges, nuclei, and electrons, at a particular position.
To accurately analyze the charge distribution of a molecule, a very large quantity of electrostatic potential energy values must be calculated. The best way to convey this data is to visually represent it, as in an electrostatic potential map. A computer program then imposes the calculated data onto an electron density model of the molecule derived from the Schrödinger equation. To make the electrostatic potential energy data easy to interpret, a color spectrum, with red as the lowest electrostatic potential energy value and blue as the highest, is employed to convey the varying intensities of the electrostatic potential energy values.
The red color area on the ESP surface signifies the high electron density, while the blue region has the lowest electron density.
Electrostatic potential maps, also known as electrostatic potential energy maps, or molecular electrical potential surfaces, illustrate the charge distributions of molecules three-dimensionally. These maps allow us to visualize variably charged regions of a molecule. Knowledge of the charge distributions can be used to determine how molecules interact with one another.
The molecular electrostatic potential (MEP) at a given point p(x,y,z) in the vicinity of a molecule is the force acting on a positive test charge (a proton) located at p through the electrical charge cloud generated through the molecule's electrons and nuclei.
Electrostatic potential maps are very useful three-dimensional diagrams of molecules. They enable us to visualize the charge distributions of molecules and charge-related properties of molecules. They also allow us to visualize the size and shape of molecules. In organic chemistry, electrostatic potential maps are invaluable in predicting the behavior of complex molecules.
The first step involved in creating an electrostatic potential map is collecting a very specific type of data: electrostatic potential energy. An advanced computer program calculates the electrostatic potential energy at a set distance from the nuclei of the molecule. Electrostatic potential energy is fundamentally a measure of the strength of the nearby charges, nuclei, and electrons, at a particular position.
To accurately analyze the charge distribution of a molecule, a very large quantity of electrostatic potential energy values must be calculated. The best way to convey this data is to visually represent it, as in an electrostatic potential map. A computer program then imposes the calculated data onto an electron density model of the molecule derived from the Schrödinger equation. To make the electrostatic potential energy data easy to interpret, a color spectrum, with red as the lowest electrostatic potential energy value and blue as the highest, is employed to convey the varying intensities of the electrostatic potential energy values.
The red color area on the ESP surface signifies the high electron density, while the blue region has the lowest electron density.