Search engine for discovering works of Art, research articles, and books related to Art and Culture
Javascript must be enabled to continue!
Natural Fragment Bond Orbital Method for Inter-Fragment Covalent Interaction Analysis
View through CrossRef
A complex chemical system is often examined based on their fragments, so fragment-based analysis is the key to chemical understanding. We report the natural fragment bond orbital (NFBO) method for inter-fragment bonding interaction analysis, as an extension to the well-known natural bond orbital method. NFBOs together with their corresponding natural fragment hybrid orbitals (NFHOs) allow us to derive local bonding and anti-bonding orbitals among fragments from the delocalized canonical molecular orbitals. In this paper, we provide the algorithm for finding NFBOs and showcase its application to several chemically interesting systems featuring significant inter-fragment bonding interactions. Through these examples, the NFBO method is shown to be a powerful tool with which to analyze molecules possessing strong inter-fragment bonding interactions.
Title: Natural Fragment Bond Orbital Method for Inter-Fragment Covalent Interaction Analysis
Description:
A complex chemical system is often examined based on their fragments, so fragment-based analysis is the key to chemical understanding.
We report the natural fragment bond orbital (NFBO) method for inter-fragment bonding interaction analysis, as an extension to the well-known natural bond orbital method.
NFBOs together with their corresponding natural fragment hybrid orbitals (NFHOs) allow us to derive local bonding and anti-bonding orbitals among fragments from the delocalized canonical molecular orbitals.
In this paper, we provide the algorithm for finding NFBOs and showcase its application to several chemically interesting systems featuring significant inter-fragment bonding interactions.
Through these examples, the NFBO method is shown to be a powerful tool with which to analyze molecules possessing strong inter-fragment bonding interactions.
Related Results
Hydatid Cyst of The Orbit: A Systematic Review with Meta-Data
Hydatid Cyst of The Orbit: A Systematic Review with Meta-Data
Abstarct
Introduction
Orbital hydatid cysts (HCs) constitute less than 1% of all cases of hydatidosis, yet their occurrence is often linked to severe visual complications. This stu...
Natural Fragment Bond Orbital Method for Inter-Fragment Covalent Interaction Analysis
Natural Fragment Bond Orbital Method for Inter-Fragment Covalent Interaction Analysis
We report the natural fragment bond orbital (NFBO) method for inter-fragment covalent interaction analysis, as an extension to the well-known natural bond orbital method. NFBOs tog...
Isolation, characterization and semi-synthesis of natural products dimeric amide alkaloids
Isolation, characterization and semi-synthesis of natural products dimeric amide alkaloids
Isolation, characterization of natural products dimeric amide alkaloids from roots of the Piper chaba Hunter. The synthesis of these products using intermolecular [4+2] cycloaddit...
2 mils Au wire interchip wedge bond cratering study
2 mils Au wire interchip wedge bond cratering study
Au wire thermosonic wedge bonding is applied for die to die interconnect on accelerometer device. With the fragile bond pad structure of MEMS device, bond pad cratering or bond pad...
The chemical bond properties and ferroelectricity studies of SrBi4Ti4O15
The chemical bond properties and ferroelectricity studies of SrBi4Ti4O15
Spontaneous polarization as the most immediate parameter in ferroelectricity is always an emphasis in ferroelectric research. Some ferroelectric microscopic theory such as Berry-ph...
Surgical Correction of Orbital Hypertelorism With Absorbable Plate Instead of Frontal and Orbital Bar and Inverted U-Shaped Osteotomy
Surgical Correction of Orbital Hypertelorism With Absorbable Plate Instead of Frontal and Orbital Bar and Inverted U-Shaped Osteotomy
Objective
The aim of the study is to investigate the effect and feasibility of using absorbable plate instead of frontal and orbital bar and inverted U-shaped osteotomy...
Hydrogen bond donors in drug design
Hydrogen bond donors in drug design
In medicinal chemistry, hydrogen bond donors are seen to cause more problems than hydrogen bond acceptors and this study examines hydrogen bond donor-acceptor asymmetries in the co...
Natural Fragment Bond Orbital Method for Inter-Fragment Bonding Interaction Analysis
Natural Fragment Bond Orbital Method for Inter-Fragment Bonding Interaction Analysis
A complex chemical system is often examined based on their fragments, so fragment-based analysis is the key to chemical understanding. We report the natural fragment bond orbital (...