Search research articles

ABOUT JoVE

Overview Leadership Blog JoVE Help Center

AUTHORS

Publishing Process Editorial Board Scope & Policies Peer Review FAQ Submit

LIBRARIANS

Testimonials Subscriptions Access Resources Library Advisory Board FAQ

RESEARCH

JoVE Journal Methods Collections JoVE Encyclopedia of Experiments Archive

EDUCATION

JoVE Core JoVE Business JoVE Science Education JoVE Lab Manual Faculty Resource Center Faculty Site

Terms & Conditions of Use

Related Concept Videos

Hydrogen Bonds

Hydrogen Bonds

Hydrogen bonds are weak attractions between atoms that have formed other chemical bonds. One of these atoms is electronegative, like oxygen, and has a partial negative charge. The other is a hydrogen atom that has bonded with another electronegative atom and has a partial positive charge.
Hydrogen Bonds Control the World!
Because hydrogen has very weak electronegativity when it binds with a strongly electronegative atom, such as oxygen or nitrogen, electrons in the bond are unequally shared.

Hydrogen Bonds

Hydrogen Bonds

A hydrogen bond is formed when a weakly positive hydrogen atom already bonded to one electronegative atom (for example, the oxygen in the water molecule) is attracted to another electronegative atom from another polar molecule, such as water (H2O), hydrogen fluoride (HF), or ammonia (NH3). The huge electronegativity difference between the H atom (2.1) and the atom to which it is bonded (4.0 for an F atom, 3.5 for an O atom, or 3.0 for an N atom), combined with the very small size of an H atom...

Crystal Field Theory - Octahedral Complexes

Crystal Field Theory - Octahedral Complexes

Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...

Aromatic Hydrocarbon Cations: Structural Overview

Aromatic Hydrocarbon Cations: Structural Overview

Cycloheptatriene is a neutral monocyclic unsaturated hydrocarbon that consists of an odd number of carbon atoms and an intervening sp3 carbon in the ring. The three double bonds in the ring correspond to 6 π electrons, which is a Huckel number, and therefore satisfies the criteria of 4n + 2 π electrons. However, the intervening sp3 carbon disrupts the continuous overlap of p orbitals. As a result, cycloheptatriene is not aromatic.
Removing one hydrogen from the intervening CH2 group with both...

Formation of Complex Ions

Formation of Complex Ions

A type of Lewis acid-base chemistry involves the formation of a complex ion (or a coordination complex) comprising a central atom, typically a transition metal cation, surrounded by ions or molecules called ligands. These ligands can be neutral molecules like H2O or NH3, or ions such as CN− or OH−. Often, the ligands act as Lewis bases, donating a pair of electrons to the central atom. These types of Lewis acid-base reactions are examples of a broad subdiscipline called coordination...

Crystal Field Theory - Tetrahedral and Square Planar Complexes

Crystal Field Theory - Tetrahedral and Square Planar Complexes

Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by

Same author

Explainable neural network models for rapid prediction of dielectric constant and acid value in edible oils using FTIR spectroscopy.

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy·2026

Same author

Enhancing saline soil quality using enriched sheep manure compost and organic fertilizer: A FTIR-Deep learning evaluation of physiochemical and electrical properties.

Talanta·2026

Same author

Unveiling the HER potential of TM-substituted PdTe<sub>2</sub> monolayers: a first-principles study.

Physical chemistry chemical physics : PCCP·2025

Same author

C<sub>20</sub> and nitrogen-substituted fullerenes: anharmonic IR and UV-vis spectra for astrophysical environments.

RSC advances·2025

Same author

Integrated chemometric and machine learning approaches to study the properties of pure and adulterated edible oils.

Talanta·2025

Same author

Computational insights into Li cluster-based gas sensors.

Journal of molecular graphics & modelling·2025

Search research articles

Related Experiment Video

Updated: May 28, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

Hydrogen storage in C3Ti complex using quantum chemical methods and molecular dynamics simulations.

Vijayanand Kalamse¹, Nitin Wadnerkar, Ajay Chaudhari

¹School of Physical Sciences, Swami Ramanand Teerth Marathwada University, Nanded, Maharashtra, India.

Journal of Molecular Modeling

|October 13, 2011

Summary

The C(3)Ti complex shows promising hydrogen storage capacity, adsorbing four H(2) molecules (8.77 wt%) favorably at room temperature. The C(3)Ti(+) complex is less stable for hydrogen adsorption.

More Related Videos

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Published on: July 19, 2019

Neutron Crystallography Data Collection and Processing for Modelling Hydrogen Atoms in Protein Structures

Neutron Crystallography Data Collection and Processing for Modelling Hydrogen Atoms in Protein Structures

Published on: December 1, 2020

Related Experiment Videos

Last Updated: May 28, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Published on: July 19, 2019

Neutron Crystallography Data Collection and Processing for Modelling Hydrogen Atoms in Protein Structures

Neutron Crystallography Data Collection and Processing for Modelling Hydrogen Atoms in Protein Structures

Published on: December 1, 2020

Area of Science:

Computational Chemistry
Materials Science
Hydrogen Storage

Background:

Developing efficient hydrogen storage materials is crucial for clean energy technologies.
Metal-organic complexes offer tunable properties for gas adsorption.

Purpose of the Study:

To investigate the hydrogen storage capacity of C(3)Ti and C(3)Ti(+) complexes.
To evaluate the stability and thermodynamics of hydrogen adsorption at room temperature.

Main Methods:

Second-order Møller-Plesset (MP2) and Density Functional Theory (DFT) calculations.
Many-body interaction analysis.
Atom-centered density matrix propagation molecular dynamics simulations.

Main Results:

C(3)Ti adsorbed four H(2) molecules (8.77 wt%) and C(3)Ti(+) adsorbed five H(2) molecules (10.73 wt%).
Adsorption is energetically favorable for C(3)Ti at room temperature, but unfavorable for C(3)Ti(+).
Many-body interactions significantly contribute to the binding energy of the complexes.

Conclusions:

C(3)Ti is a thermodynamically favorable material for hydrogen storage over a wide temperature range.
The stability of hydrogen adsorption differs significantly between C(3)Ti and C(3)Ti(+) complexes.