Molecular structure and IR spectra of bromomethanes by DFT and post-Hartree-Fock MP2 and CCSD(T) calculations

Venkatraman, Ramaiyer; Kwiatkowski, Józef S.; Bakalarski, Grzegorz; Leszczyński, Jerzy

doi:10.1080/00268970009483302

Cited by 23 publications

(7 citation statements)

References 69 publications

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“…The calculated IR absorption spectrum (4000–200 cm −1 ) of 5 in the gas‐phase at the B3LYP/6‐31G (d,p) level is shown in the Figure S1 (Supporting Information). The calculated values show a good correlation with the experimental data obtained from the literature,28, 29, 32–34 most of the bands having been correctly predicted (see Supporting Information Table S2). To compare the calculated vibrations with the experimental observations, scaling of the vibrational frequencies was implemented.…”

Section: Resultssupporting

confidence: 75%

Guide for investigators conducting international cancer research involving developing nations

Martin¹,

Awuah

Newman

2010

Cancer

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International medical collaborations, previously known as ''medical missionary work,'' have existed for centuries.As aptly described by Panosian and Coates, 1 historical motivations for this type of outreach included the desire to spread ''religion as well as compassionate care.'' The term ''medical missionary'' has endured over the years because of this history, and is therefore used in this commentary, but it is not intended to carry any paternalistic implications. Today, we see many programs (although one easily could argue that the supply is nowhere near close to meeting the demand), coordinated by individuals as well as by entire healthcare institutions and schools, that feature students, trainees, nurses, and physicians from developed areas of the world donating their time, expertise, and resources to medically underserved communities. These programs are mutually beneficial and enlightening.Medical missionary-based efforts have witnessed a recent increase in activity related to oncology. Global partnerships in cancer prevention, detection, treatment, and research are expanding in both scope and volume. This growth has been fueled by strengthened recognition of the following issues:• The worldwide cancer burden is rising, 2,3 and the increasing cancer mortality rates are disproportionately felt in mediumand low-income countries.4,5 It is projected that cancer incidence and mortality rates will increase by 1% per year.• Cancer burden varies by geography as well as cultural background, consistent with evidence that risk factors for selected cancers include some that are modifiable, such as those related to diet and lifestyle, or exposure to particular infectious or viral agents.• Cancer burden varies by race/ethnicity, suggesting that the pathogenesis of some cancers may have hereditary components associated with ancestral background; international oncology research programs may therefore improve insights related to hereditary components of some cancers.• Regardless of cancer etiology, outcome will be completely dependent on access to appropriate diagnosis and treatment.• As westernized lifestyles and diet are increasingly adopted in underdeveloped countries, the cancer burden associated with the more industrialized societies (such as breast and colorectal cancer) is also becoming more prominent in the poorer countries, but with a notable and tragic lag in acquisition of early detection and treatment advances for these cancers. This results in even larger-magnitude disparities in cancer outcome between affluent and impoverished parts of the world Disparities in cancer screening, treatment and outcome between different populations have prompted many groups to provide support to developing countries via medical ''missionary'' services, as well as the conduct of cancer research and clinical trials. Launching cancer research programs in collaboration with developing countries has vital importance, but it requires patience, dedication, and attention to logistic details that do not necessarily arise in the course o...

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Section: Resultssupporting

confidence: 75%

Guide for investigators conducting international cancer research involving developing nations

Martin¹,

Awuah

Newman

2010

Cancer

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“…The calculated IR absorption spectrum (4000-200 cm À1 ) of 5 in the gas-phase at the B3LYP/6-31G (d,p) level is shown in the Figure S1 (Supporting Information). The calculated values show a good correlation with the experimental data obtained from the literature, 28,29,[32][33][34] most of the bands having been correctly predicted (see Supporting Information Table S2). To compare the calculated vibrations with the experimental observations, scaling of the vibrational frequencies was implemented.…”

Section: Vibrational Frequenciessupporting

confidence: 75%

Synthesis of a novel macroinimer based on thiophene and poly(ε‐caprolactone) and its use in electrochromic device application

Küçük

Yılmaz

Can

et al. 2011

J. Polym. Sci. A Polym. Chem.

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Synthesis of a novel macroinimer comprising poly(ε‐caprolactone) (PCL) and thiophene (Th) and its use in electrochromic device (ECD) application have been reported. First, a novel Th monomer (5) with miktofuntional initiator groups (primary hydroxyl and tertiary bromide at the third position of the thiophene ring) was synthesized in a four‐step reaction sequence. Density functional theory‐predicted bond lengths, angles, and vibrations of 5 were in good agreement with available experimental vibrational spectra. Subsequently, ring‐opening polymerization of ε‐caprolactone (ε‐CL) was carried out in bulk using 5 as the initiator and tin(II) 2‐ethylhexanoate (Sn(Oct)2) as the catalyst at 115 °C, which led to α‐thiophene end‐capped PCL macroinimer (PCL‐Th). Furthermore, PCL‐Th macroinimer was used in electrochemical copolymerization with pyrrole (Py) and Th. PCL‐Th/PTh copolymer film synthesized on indium tin oxide‐coated glass slide showed electrochromic behavior. Optical analyses of the PCL‐Th/PTh copolymer film indicated that the copolymer film was suitable to be used as an anodically coloring material for ECD applications. © 2011 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem, 2011

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“…To date, the bromomethanes have received little attention (CH 3 Br; , CHBr 3 ). Optimized geometries for the five molecules of interest were obtained with the HUZ-SV ** basis set and, as can be seen from Table , the agreement with the experimental geometries , is satisfactory. Computations of the SCF and MP2-level zero- and optical-frequency polarizabilities with the HUZ-SV(+sd+sp) basis set followed the procedures of earlier investigations. , Because the present concern is the comparison, shown in Table , of results from experiment and theory, only the optical- frequency (632.8 nm) polarizabilities are reported here.…”

Section: Resultsmentioning

confidence: 62%

Rayleigh Depolarization Ratios, Kerr Effects, Polarizabilities, and Hyperpolarizabilities of CH₃Br, CH₂Br₂, CHBr₃, and CBr₄. Comparison of Experimental and ab Initio Calculated Polarizabilities

2002

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Improved equipment has been used to record the vapor-phase Rayleigh depolarization ratios and electrooptical Kerr effects of CH 3 Br, CH 2 Br 2 , CHBr 3 , and CBr 4 at elevated temperatures. The measurements yield experimental values of the anisotropic polarizabilities and the Kerr hyperpolarizabilities of these molecules. As well, Dougherty and Spackman's HUZ-SV(+sd+sp) basis set has been used to compute SCF and MP2level polarizabilities, and these are compared with the experimental results.

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Molecular structure and IR spectra of bromomethanes by DFT and post-Hartree-Fock MP2 and CCSD(T) calculations

Cited by 23 publications

References 69 publications

Guide for investigators conducting international cancer research involving developing nations

Guide for investigators conducting international cancer research involving developing nations

Synthesis of a novel macroinimer based on thiophene and poly(ε‐caprolactone) and its use in electrochromic device application

Rayleigh Depolarization Ratios, Kerr Effects, Polarizabilities, and Hyperpolarizabilities of CH₃Br, CH₂Br₂, CHBr₃, and CBr₄. Comparison of Experimental and ab Initio Calculated Polarizabilities

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Molecular structure and IR spectra of bromomethanes by DFT and post-Hartree-Fock MP2 and CCSD(T) calculations

Cited by 23 publications

References 69 publications

Guide for investigators conducting international cancer research involving developing nations

Guide for investigators conducting international cancer research involving developing nations

Synthesis of a novel macroinimer based on thiophene and poly(ε‐caprolactone) and its use in electrochromic device application

Rayleigh Depolarization Ratios, Kerr Effects, Polarizabilities, and Hyperpolarizabilities of CH3Br, CH2Br2, CHBr3, and CBr4. Comparison of Experimental and ab Initio Calculated Polarizabilities

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Rayleigh Depolarization Ratios, Kerr Effects, Polarizabilities, and Hyperpolarizabilities of CH₃Br, CH₂Br₂, CHBr₃, and CBr₄. Comparison of Experimental and ab Initio Calculated Polarizabilities