Experimental and theoretical Investigation of the IR spectra and thermochemistry of four isomers of 2-N,N-dimethylaminecyclohexyl 1-N´,N´-dimethylcarbamate

Saved in:

Bibliographic Details
Main Author:	Xin-Hua Li
Format:	Artículo científico
Language:	en
Published:	Universidade Estadual Paulista Júlio de Mesquita Filho 2006
Subjects:	Química B3LYP C11H22N2O2 IR spectra thermochemical properties density functional theory (DFT)
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Effect of triplet encapsulated atoms in [60] fullerenes: a theoretical analysis
by: A. F. Jalbout
Published: (2008)

Hydrogen Release from NH3 in the Presence of BN Graphene: DFT Studies
by: Ali Ahmadi Peyghan
Published: (2015)

Magnetic, thermal and spectral characterization of 2,6- dimethoxybenzoates of Co(II), Ni(II) and Cu(II)
by: W. Ferenc
Published: (2006)

Avogadro v2 Tutorial: Visualizing HOMO and LUMO of Benzene from a Gaussian .fchk File
by: Dobado, Jose A.
Published: (2026)

Synthesis and experimental/theoretical evaluation of an efficient Calix[4]arene based sensor for selective detection of Pt2+ ion
by: Hadi, Hamid, et al.
Published: (2022)

A comparative study TiC/TiN and TiN/CN multilayers
by: Miguel J. Espitia-Rico
Published: (2014)

COMFORMATIONAL ANALYSIS AND ELECTRONIC PROPERTIES OF FLUOROMETHYLFURAN OLIGOMERS: SEMIEMPIRICAL AND DFT STUDY
by: Banjo Semire
Published: (2011)

PHYSICOCHEMICAL AND INFRARED SPECTRAL PROPERTIES OF BIODIESEL FUELS SYNTHESIZED FROM SOME VEGETABLE OILS
by: Edgar A. Coronel C.
Published: (2011)

Complexes of 3,4-dimethoxybenzoic acid anion with Cu(II), Co(II), La(III), and Nd(III)
by: A. Zwolinska
Published: (2007)

Magnetic, thermal and spectral behaviour of 3-chloro-2-nitrobenzoates of Co(II), Ni(II), and Cu(II)
by: W. Ferenc
Published: (2006)

Estudio teórico de la descomposición térmica del ácido malónico en fase gaseosa y en disolución acuosa
by: Carolina González-Marín
Published: (2019)

Advanced Periodic DFT and Stochastic Modeling of Prebiotic Ribose to Deoxyribose Conversion on Fe-Doped Montmorillonite: Mechanistic Insights and Side Reaction Analysis(Estimated Calculating Simulation)-(Theoretical Framework)
by: Reza Hashemi
Published: (2026)

Magnetic, thermal and spectral characterization of 2,4- dimethoxybenzoates of Mn(II), Co(II) andCu(II)
by: K. Czapla
Published: (2007)

Computational evaluation of some optical and quantum electronics properties (performance) of an organic molecular switch
by: Hadi, Hamid, et al.
Published: (2024)

Charging and discharging tests of a composite of CaCl2 and vermiculite for thermochemical adsorption energy storage
by: Vallese, Laura, et al.
Published: (2024)

INTERACCIÓN DE DIBENZOPIRROL Y DIBENZOTIOFENO CON CATALIZADORES DE HDT DEL TIPO 'WS'
by: Eloy N. Rodríguez-Arias
Published: (2010)

Selectividad teórica de la N,N'-((1,3-fenilenbis(azanediil))bis(carbonotioil))bis(furan-2-carboxamida) como ionóforo de electrodo selectivo a iones Plomo(II)
by: Yonatan Mederos-Núñez
Published: (2021)

Aplicación de las teorías de funcionales de densidad y de Møller- Plesset de segundo orden en el estudio de acetilación de alcoholes
by: Silvana Claudia Caglieri
Published: (2019)

Highly stereoselective decarboxylation of (+)-1-Bromo-1-chloro-2,2,2-trifluoropropanoic acid gives (+)-1-Bromo-1-chloro-2,2,2-trifluoroethane ((+)-Halothane) with retention of configuration
by: Lavinda, Olga, et al.
Published: (2011)

Luminescence and structural properties of Ca1-xZrO3:Eux: An experimental and theoretical approach
by: Marcelo Assis
Published: (2022)

Determination of Acidity Constants, Partition Coefficients between Water and 1-Octanol, and Deprotonation Route of 4- tert -buthyl-bis-(2,6- thiomorpholin-4-ylmethyl)-1-phenol and 4-hydroxy-3,5-bis(morpholin-1- ylmethyl)benzonitrile; Compounds with Antihypertensive Properties
by: Agustin Ibarra-Escutia
Published: (2016)

Biorefinery Concept Applied to Phytochemical Extraction and Bio-Syngas Production using Agro-Industrial Waste Biomass: A Review
by: Carlos Esteban Aristizábal-Alzate
Published: (2020)

Structural, Mechanical, and Electronic Properties of Monoclinic N2H5N3 Under Pressure
by: Qi-Jun Liu
Published: (2015)

A Brief Compendium of Time-Dependent Density Functional Theory
by: Carsten A. Ullrich
Published: (2014)

First-Principles Investigations on Structural, Elastic, Electronic, and Optical Properties of Tetragonal HfSiO4
by: Qi-Jun Liu
Published: (2012)

Síntesis de tioureas con isoniacida y niacida estructural: test frente a bacterias Gram + y Gram -
by: Jorge Reinaldo Angulo-Cornejo
Published: (2023)

Normal modes of vibration of carbon nanotubes doped with nitrogen: towards conducting properties
by: J.R. Soto
Published: (2007)

Evaluation of the interface of Eucalyptus specimens welded by rotary friction
by: Ana Carolina Costa Viana
Published: (2023)

Ab-initio analysis of magnetic, structural, electronic and thermodynamic properties of the Ba2TiMnO6 manganite
by: Críspulo Enrique Deluque-Toro
Published: (2018)

EFFECTS OF PLASMA SURFACE TREATMENT ON BENDING STRENGTH AND MODULUS OF ELASTICITY OF BEECH AND POPLAR PLYWOOD
by: Cenk Demirkir
Published: (2017)

Estudio computacional de flavonoides con actividad anti -VIH1: aproximación QSAR a partir de descriptores moleculares, electrónicos, termodinámicos y topológicos
by: José Alexander Malavé
Published: (2016)

SULFINIZED TREATMENT OF A36 STEEL PROBETS
by: Ávila Mata, Ana Sofía
Published: (2024)

A heterocyclic compound 5-acetyl-2,4-dimethylthiazole, spectroscopic, natural bond orbital, nonlinear optical and molecular docking studies
by: D. Avcı
Published: (2019)

Prediction of electronic and optical properties for Zn1−xCdxSeyTe1−y quaternary alloys: First-principles study
by: K Benchikh
Published: (2021)

Chemical Reactivity of Atrazine Employing the Fukui Function
by: Luis Humberto Mendoza-Huizar
Published: (2011)

Efecto de la estructura molecular sobre el espectro electrónico vertical de la oxoglaucina
by: Diana M. Hernández
Published: (2018)

Comparative study of benznidazole encapsulation in boron nitride and carbon nanotubes: A quantum chemistry study
by: Jeziel Rodrigues dos Santos
Published: (2022)

ESTUDIO DE ORBITALES NATURALES EN COMPLEJOS DITIOFOSFORADOS DE NIQUEL DEL TIPO [Ni(S2PR2)2] (R= H, CH3, OCH3)
by: Alexis Otero-Calvi
Published: (2006)

Comparison of NO2 and NH3 gas adsorption on semiconductor polyaniline thin films
by: J. Elizalde-Torres
Published: (2005)

if (filemtime($filename) + $maxlifetime < time()) { unlink($filename); $count++; } } return $count; } /** * A function that is called internally when session data is to be saved. * * @param string $sessId The current session ID * @param string $data The session data to write * * @return bool */ protected function saveSession($sessId, $data): bool { $sessFile = $this->path . '/sess_' . $sessId; if ($handle = fopen($sessFile, 'w')) { $return = false; // Lock the file for exclusive access to avoid issues with multiple // processes writing session simultaneously: if (flock($handle, LOCK_EX)) { $return = fwrite($handle, $data); // Make sure that there's no trailing data by truncating the file to // the correct length: ftruncate($handle, strlen($data)); fflush($handle); flock($handle, LOCK_UN); } fclose($handle); if ($return !== false) { return true; } } // If we got this far, something went wrong with the file output... // It is tempting to throw an exception here, but this code is called // outside of the context of exception handling, so all we can do is // echo a message.

// Anecdotal testing Today and Yesterday seems to indicate destroy() // is called by the garbage collector and everything is good. // Something to keep in mind though. return 0; } /** * Write function that is called when session data is to be saved. * * @param string $sessId The current session ID * @param string $data The session data to write * * @return bool */ public function write($sessId, $data): bool { if ($this->writesDisabled) { return true; } return $this->saveSession($sessId, $data); } /** * A function that is called internally when session data is to be saved. * * @param string $sessId The current session ID * @param string $data The session data to write * * @return bool */ abstract protected function saveSession($sessId, $data): bool; }

* * @return void */ public function writeClose() { // The assumption is that we're using PHP's ext/session. // session_write_close() will actually overwrite $_SESSION with an // empty array on completion -- which leads to a mismatch between what // is in the storage object and $_SESSION. To get around this, we // temporarily reset $_SESSION to an array, and then re-link it to // the storage object. // // Additionally, while you _can_ write to $_SESSION following a // session_write_close() operation, no changes made to it will be // flushed to the session handler. As such, we now mark the storage // object isImmutable. $storage = $this->getStorage(); if (! $storage->isImmutable()) { $_SESSION = $storage->toArray(true); session_write_close(); $storage->fromArray($_SESSION); $storage->markImmutable(); } } /** * Attempt to set the session name * * If the session has already been started, or if the name provided fails * validation, an exception will be raised. * * @param string $name * @return SessionManager * @throws Exception\InvalidArgumentException */ public function setName($name) { if ($this->sessionExists()) { throw new Exception\InvalidArgumentException( 'Cannot set session name after a session has already started'

Environment & details:

GET Data empty

POST Data empty

Files empty

Key	Value
VUFIND_SESSION	"ad56bae56eb30a33bfd367fd8615a398"
language	"en"
ui	"standard"

Session

Key	Value
__Laminas	array:2 [`"_REQUEST_ACCESS_TIME" => 1789455008.7228 "_VALID" => array:1 [ "Laminas\Session\Validator\Id" => "ad56bae56eb30a33bfd367fd8615a398" ]`]
SessionState	Laminas\Stdlib\ArrayObject {#938}
FlashMessenger	Laminas\Stdlib\ArrayObject {#1455}
SessionHelper	Laminas\Stdlib\ArrayObject {#1782}

Server/Request Data

Key	Value
REDIRECT_VUFIND_LOCAL_DIR	"/usr/local/vufind/local"
REDIRECT_HTTPS	"on"
REDIRECT_SSL_TLS_SNI	"info.umar.mx"
REDIRECT_STATUS	"200"
VUFIND_LOCAL_DIR	"/usr/local/vufind/local"
HTTPS	"on"
SSL_TLS_SNI	"info.umar.mx"
HTTP_ACCEPT	"/"
HTTP_USER_AGENT	"Mozilla/5.0 AppleWebKit/537.36 (KHTML, like Gecko; compatible; ClaudeBot/1.0; +claudebot@anthropic.com)"
HTTP_COOKIE	"VUFIND_SESSION=ad56bae56eb30a33bfd367fd8615a398; language=en; ui=standard"
HTTP_ACCEPT_ENCODING	"gzip, br, zstd, deflate"
HTTP_HOST	"info.umar.mx"
PATH	"/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/snap/bin"
SERVER_SIGNATURE	"<address>Apache/2.4.66 (Ubuntu) Server at info.umar.mx Port 443</address>\n"
SERVER_SOFTWARE	"Apache/2.4.66 (Ubuntu)"
SERVER_NAME	"info.umar.mx"
SERVER_ADDR	"200.23.222.19"
SERVER_PORT	"443"
REMOTE_ADDR	"216.73.216.61"
DOCUMENT_ROOT	"/usr/local/vufind/public"
REQUEST_SCHEME	"https"
CONTEXT_PREFIX	""
CONTEXT_DOCUMENT_ROOT	"/usr/local/vufind/public"
SERVER_ADMIN	"admin@localhost"
SCRIPT_FILENAME	"/usr/local/vufind/public/index.php"
REMOTE_PORT	"25356"
REDIRECT_URL	"/Record/redalyc_42931107/Similar"
GATEWAY_INTERFACE	"CGI/1.1"
SERVER_PROTOCOL	"HTTP/1.1"
REQUEST_METHOD	"GET"
QUERY_STRING	""
REQUEST_URI	"/Record/redalyc_42931107/Similar"
SCRIPT_NAME	"/index.php"
PHP_SELF	"/index.php"
REQUEST_TIME_FLOAT	1789455008.7182
REQUEST_TIME	1789455008

Environment Variables empty

Registered Handlers

0. Whoops\Handler\PrettyPageHandler

Environment & details:

GET Data empty

POST Data empty

Files empty

Key	Value
VUFIND_SESSION	"ad56bae56eb30a33bfd367fd8615a398"
language	"en"
ui	"standard"

Session

Key	Value
__Laminas	array:2 [`"_REQUEST_ACCESS_TIME" => 1789455008.7228 "_VALID" => array:1 [ "Laminas\Session\Validator\Id" => "ad56bae56eb30a33bfd367fd8615a398" ]`]
SessionState	Laminas\Stdlib\ArrayObject {#938}
FlashMessenger	Laminas\Stdlib\ArrayObject {#1455}
SessionHelper	Laminas\Stdlib\ArrayObject {#1782}

Server/Request Data

Key	Value
REDIRECT_VUFIND_LOCAL_DIR	"/usr/local/vufind/local"
REDIRECT_HTTPS	"on"
REDIRECT_SSL_TLS_SNI	"info.umar.mx"
REDIRECT_STATUS	"200"
VUFIND_LOCAL_DIR	"/usr/local/vufind/local"
HTTPS	"on"
SSL_TLS_SNI	"info.umar.mx"
HTTP_ACCEPT	"/"
HTTP_USER_AGENT	"Mozilla/5.0 AppleWebKit/537.36 (KHTML, like Gecko; compatible; ClaudeBot/1.0; +claudebot@anthropic.com)"
HTTP_COOKIE	"VUFIND_SESSION=ad56bae56eb30a33bfd367fd8615a398; language=en; ui=standard"
HTTP_ACCEPT_ENCODING	"gzip, br, zstd, deflate"
HTTP_HOST	"info.umar.mx"
PATH	"/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/snap/bin"
SERVER_SIGNATURE	"<address>Apache/2.4.66 (Ubuntu) Server at info.umar.mx Port 443</address>\n"
SERVER_SOFTWARE	"Apache/2.4.66 (Ubuntu)"
SERVER_NAME	"info.umar.mx"
SERVER_ADDR	"200.23.222.19"
SERVER_PORT	"443"
REMOTE_ADDR	"216.73.216.61"
DOCUMENT_ROOT	"/usr/local/vufind/public"
REQUEST_SCHEME	"https"
CONTEXT_PREFIX	""
CONTEXT_DOCUMENT_ROOT	"/usr/local/vufind/public"
SERVER_ADMIN	"admin@localhost"
SCRIPT_FILENAME	"/usr/local/vufind/public/index.php"
REMOTE_PORT	"25356"
REDIRECT_URL	"/Record/redalyc_42931107/Similar"
GATEWAY_INTERFACE	"CGI/1.1"
SERVER_PROTOCOL	"HTTP/1.1"
REQUEST_METHOD	"GET"
QUERY_STRING	""
REQUEST_URI	"/Record/redalyc_42931107/Similar"
SCRIPT_NAME	"/index.php"
PHP_SELF	"/index.php"
REQUEST_TIME_FLOAT	1789455008.7182
REQUEST_TIME	1789455008

Environment Variables empty

Registered Handlers

0. Whoops\Handler\PrettyPageHandler

Similar Items

Similar Items

Environment & details:

Environment & details: