NDLI: Full-dimensional potentials and state couplings and multidimensional tunneling calculations for the photodissociation of phenol

Please wait, while we are loading the content...

Synthesis, broad spectrum antibacterial activity, and X-ray co-crystal structure of the decoding bacterial ribosomal A-site with 4′-deoxy-4′-fluoro neomycin analogs

Two roaming pathways in the photolysis of CH₃CHO between 328 and 308 nm

The edge termination controlled kinetics in graphene chemical vapor deposition growth

Thermally-labile segmented hyperbranched copolymers: using reversible-covalent chemistry to investigate the mechanism of self-condensing vinyl copolymerization

Large-scale production of high-quality graphene using glucose and ferric chloride

Full-dimensional potentials and state couplings and multidimensional tunneling calculations for the photodissociation of phenol

Ultra-sensitive pH control of supramolecular polymers and hydrogels: pK_a matching of biomimetic monomers

End functional ROMP polymers via degradation of a ruthenium Fischer type carbene

Tunable electrical conductivity in oriented thin films of tetrathiafulvalene-based covalent organic framework

Exchange coupling and magnetic blocking in dilanthanide complexes bridged by the multi-electron redox-active ligand 2,3,5,6-tetra(2-pyridyl)pyrazine

Solid-state principles applied to organic–inorganic perovskites: new tricks for an old dog

Arylsulfanyl radical lifetime in nanostructured silica: dramatic effect of the organic monolayer structure

Controlling charge separation in a novel donor–acceptor metal–organic framework via redox modulation

Heterolytic cleavage of H₂ by bifunctional manganese(i) complexes: impact of ligand dynamics, electrophilicity, and base positioning

In vivo anti-tumor activity of the organometallic ruthenium(ii)-arene complex [Ru(η⁶-p-cymene)Cl₂(pta)] (RAPTA-C) in human ovarian and colorectal carcinomas

sp³-hybridization in superatomic clusters. Analogues to simple molecules involving the Au₆ core

Visualizing the distinctly different crystal-to-crystal structural dynamism and sorption behavior of interpenetration-direction isomeric coordination networks

Formal asymmetric hydrobromination of styrenes via copper-catalyzed 1,3-halogen migration

A mild and fast photocatalytic trifluoromethylation of thiols in batch and continuous-flow

N₂O reduction at a dissymmetric {Cu₂S}-containing mixed-valent center

Submillisecond-lived photoinduced charge separation in a fully conjugated phthalocyanine–perylenebenzimidazole dyad

Chromo-pharmacophores: photochromic diarylmaleimide inhibitors for sirtuins

Near infra-red emitting Ru(ii) complexes of tridentate ligands: electrochemical and photophysical consequences of a strong donor ligand with large bite angles

Dark to light! A new strategy for large Stokes shift dyes: coupling of a dark donor with tunable high quantum yield acceptors

Structurally robust phosphorescent [Pt(O^N^C^N)] emitters for high performance organic light-emitting devices with power efficiency up to 126 lm W⁻¹ and external quantum efficiency over 20%

A synthetic and mechanistic investigation into the cobalt(i) catalyzed amination of aryl halides

Enantioselective synthesis of tetrahydroquinolines, tetrahydroquinoxalines, and tetrahydroisoquinolines via Pd-Catalyzed alkene carboamination reactions

Photoisomerization-induced gel-to-sol transition and concomitant fluorescence switching in a transparent supramolecular gel of a cyanostilbene derivative

Interaction and reactivity of synthetic aminoisoflavones with metal-free and metal-associated amyloid-β

Regioselective and diastereoselective aminoarylation of 1,3-dienes

A metallo-amphiphile with unusual memory behaviour: effect of temperature and structure on the self-assembly of triethylene glycol (TEG)–pendant platinum(ii) bzimpy complexes

Effective sensing of RDX via instant and selective detection of ketone vapors

The proton conduction mechanism in a material consisting of packed acids

Electronic infrared light absorption of a tri-palladium complex containing two π-expanded tetracene ligands

Bifunctional nanoparticle–SILP catalysts (NPs@SILP) for the selective deoxygenation of biomass substrates

Cobalt sulphide microtube array as cathode in photoelectrochemical water splitting with photoanodes

Small molecule probes that perturb a protein–protein interface in antithrombin

Controlling conjugated polymer morphology and charge carrier transport with a flexible-linker approach

Anionic polymerisation of phosphaalkenes bearing polyaromatic chromophores: phosphine polymers showing “turn-on” emission selectively with peroxide

Catalytic and direct methyl sulfonylation of alkenes and alkynes using a methyl sulfonyl radical generated from a DMSO, dioxygen and copper system

Indolo[2,3-b]carbazoles with tunable ground states: how Clar's aromatic sextet determines the singlet biradical character

Ether solvent-induced chirality inversion of helical poly(quinoxaline-2,3-diyl)s containing l-lactic acid derived side chains

Reversible tuning of pore size and CO₂ adsorption in azobenzene functionalized porous organic polymers

Highly site-selective sequential alkenylation of oxalyl amide protected phenylpropylamine derivatives via a seven-membered palladacycle

Catenanes from catenanes: quantitative assessment of cooperativity in dynamic combinatorial catenation

Electrostatic control of regioselectivity via ion pairing in a Au(i)-catalyzed rearrangement

Back cover

Chemical Science Vol - 5 Issue - 9

Chemical Science Vol - 5 Issue - 8

Chemical Science Vol - 5 Issue - 7

Chemical Science Vol - 5 Issue - 6

Chemical Science Vol - 5 Issue - 5

Chemical Science Vol - 5 Issue - 4

Chemical Science Vol - 5 Issue - 3

Chemical Science Vol - 5 Issue - 2

Chemical Science Vol -4

Chemical Science Vol -3

Chemical Science Vol -2

Chemical Science Vol -1

Full-dimensional potentials and state couplings and multidimensional tunneling calculations for the photodissociation of phenol

Content Provider	Royal Society of Chemistry (RSC)
Author	Truhlar, Donald G. Xu, Xuefei Zheng, Jingjing Yang, Ke R.
Copyright Year	2014
Abstract	We present an improved version of the anchor points reactive potential (APRP) method for potential energy surfaces; the improvement for the surfaces themselves consists of using a set of internal coordinates with better global behavior, and we also extend the method to fit the surface couplings. We use the new method to produce a 3 × 3 matrix of diabatic potential energy surfaces and couplings for the photodissociation of phenol as functions of 33 nonredundant internal coordinates. The diabatic potential matrix is based on two kinds of calculations at a sequence of anchor points along the O–H dissociation coordinate: (1) fourfold way diabatic calculations based on MC-QDPT/jul-cc-pVDZ calculations for the potential energy surfaces and diabatic couplings as functions of the O–H bond stretch, C–O–H bond angle, and C–C–O–H torsion and for the diabatic couplings as functions of the nine out-of-plane phenoxyl distortion coordinates and (2) M06-2X/jul-cc-pVDZ density functional Hessian calculations for the potentials along the 30 vibrational coordinates of the phenoxyl group. The potential energy surfaces and couplings are used to calculate and characterize adiabatic surfaces and conical intersections, and the resulting equilibrium geometries, vibrational frequencies, and vertical excitation energies are in good agreement with available reference data. We also calculate the geometries of the minimum energy conical intersections. The surfaces and couplings are used for full-dimensional tunneling calculations of the adiabatic photodissociation rate, i.e., the rate of O–H bond fission following photoexcitation. Finally we use the couplings to provide indicators of which vibrational modes are effective in promoting dissociation.
Starting Page	4661
Ending Page	4680
Page Count	20
File Format	HTM / HTML PDF
ISSN	20416520
Volume Number	5
Issue Number	12
Journal	Chemical Science
DOI	10.1039/c4sc01967a
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Alkoxy group Chemical bond Photodissociation Dissociative Molecular geometry Potential energy surface Phenol Hessian matrix Adiabatic theorem Positive-definite matrix Torsion tensor Nuclear fission Photoexcitation
Content Type	Text
Resource Type	Article
Subject	Chemistry

Sl.	Authority	Responsibilities	Communication Details
1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
5	Website/Portal (Helpdesk)	Queries regarding NDLI and its services	support@ndl.gov.in
6	Contents and Copyright Issues	Queries related to content curation and copyright issues	content@ndl.gov.in
7	National Digital Library of India Club (NDLI Club)	Queries related to NDLI Club formation, support, user awareness program, seminar/symposium, collaboration, social media, promotion, and outreach	clubsupport@ndl.gov.in
8	Digital Preservation Centre (DPC)	Assistance with digitizing and archiving copyright-free printed books	dpc@ndl.gov.in
9	IDR Setup or Support	Queries related to establishment and support of Institutional Digital Repository (IDR) and IDR workshops	idr@ndl.gov.in

Full-dimensional potentials and state couplings and multidimensional tunneling calculations for the photodissociation of phenol

Local convergence of the alternating least squares algorithm for canonical tensor approximation

The conformer resolved ultraviolet photodissociation of morpholine

Integer Factorization of a Positive-Definite Matrix

An Optimal Positive Definite Update for Sparse Hessian Matrices

Generalized lyapunov equations and positive definite functions

Kernel methods on the riemannian manifold of symmetric positive definite matrices.

Driving Adiabatic and Nonadiabatic Photodissociation of Phenol

Quantifying rival bond fission probabilities following photoexcitation: C-S bond fission in t-butylmethylsulfide.

Full-dimensional potentials and state couplings and multidimensional tunneling calculations for the photodissociation of phenol

Similar Documents

Full-dimensional potentials and state couplings and multidimensional tunneling calculations for the photodissociation of phenol

Local convergence of the alternating least squares algorithm for canonical tensor approximation

The conformer resolved ultraviolet photodissociation of morpholine

Integer Factorization of a Positive-Definite Matrix

An Optimal Positive Definite Update for Sparse Hessian Matrices

Generalized lyapunov equations and positive definite functions

Kernel methods on the riemannian manifold of symmetric positive definite matrices.

Driving Adiabatic and Nonadiabatic Photodissociation of Phenol

Quantifying rival bond fission probabilities following photoexcitation: C-S bond fission in t-butylmethylsulfide.

Full-dimensional potentials and state couplings and multidimensional tunneling calculations for the photodissociation of phenol