Dergi makalesi Açık Erişim

DFT study of solvent effects on 3-hydroxy-2-quinoxalinecarboxylic acid tautomers

Badoglu, S.; Yurdakul, S.


JSON

{
  "conceptrecid": "64564", 
  "created": "2021-03-16T01:55:58.362724+00:00", 
  "doi": "10.1134/S0030400X14080049", 
  "files": [
    {
      "bucket": "b937a040-7386-440c-a03f-17f3d7e2bacc", 
      "checksum": "md5:bef7e92ddced27b932007d3cca3d3c00", 
      "key": "bib-f7b51f82-a24a-4bee-ad9e-d87f9a83d209.txt", 
      "links": {
        "self": "https://aperta.ulakbim.gov.tr/api/files/b937a040-7386-440c-a03f-17f3d7e2bacc/bib-f7b51f82-a24a-4bee-ad9e-d87f9a83d209.txt"
      }, 
      "size": 158, 
      "type": "txt"
    }
  ], 
  "id": 64565, 
  "links": {
    "badge": "https://aperta.ulakbim.gov.tr/badge/doi/10.1134/S0030400X14080049.svg", 
    "bucket": "https://aperta.ulakbim.gov.tr/api/files/b937a040-7386-440c-a03f-17f3d7e2bacc", 
    "doi": "https://doi.org/10.1134/S0030400X14080049", 
    "html": "https://aperta.ulakbim.gov.tr/record/64565", 
    "latest": "https://aperta.ulakbim.gov.tr/api/records/64565", 
    "latest_html": "https://aperta.ulakbim.gov.tr/record/64565"
  }, 
  "metadata": {
    "access_right": "open", 
    "access_right_category": "success", 
    "communities": [
      {
        "id": "tubitak-destekli-proje-yayinlari"
      }
    ], 
    "creators": [
      {
        "affiliation": "Gazi Univ, Dept Phys, Fac Sci, Teknikokullar, TR-06500 Ankara, Turkey", 
        "name": "Badoglu, S."
      }, 
      {
        "affiliation": "Gazi Univ, Dept Phys, Fac Sci, Teknikokullar, TR-06500 Ankara, Turkey", 
        "name": "Yurdakul, S."
      }
    ], 
    "description": "By using the combination of density functional theory (DFT) B3LYP/6-311++G(d,g) within polarized continuum (PCM) model, solvent effects on 3-hydroxy-2-quinoxalinecarboxylic acid (3HQC) tautomers were investigated. Geometrical parameters, vibrational frequencies, electronic and energetic properties, and the nucleus-independent chemical shifts (NICS) were calculated in benzene, diethyl ether, and water. It has been seen that these molecular features of 3HQC are mostly solvent dependent.", 
    "doi": "10.1134/S0030400X14080049", 
    "has_grant": false, 
    "journal": {
      "issue": "2", 
      "pages": "201-212", 
      "title": "OPTICS AND SPECTROSCOPY", 
      "volume": "117"
    }, 
    "license": {
      "id": "cc-by"
    }, 
    "publication_date": "2014-01-01", 
    "relations": {
      "version": [
        {
          "count": 1, 
          "index": 0, 
          "is_last": true, 
          "last_child": {
            "pid_type": "recid", 
            "pid_value": "64565"
          }, 
          "parent": {
            "pid_type": "recid", 
            "pid_value": "64564"
          }
        }
      ]
    }, 
    "resource_type": {
      "subtype": "article", 
      "title": "Dergi makalesi", 
      "type": "publication"
    }, 
    "title": "DFT study of solvent effects on 3-hydroxy-2-quinoxalinecarboxylic acid tautomers"
  }, 
  "owners": [
    1
  ], 
  "revision": 1, 
  "stats": {
    "downloads": 10.0, 
    "unique_downloads": 10.0, 
    "unique_views": 37.0, 
    "version_downloads": 10.0, 
    "version_unique_downloads": 10.0, 
    "version_unique_views": 27.0, 
    "version_views": 32.0, 
    "version_volume": 1580.0, 
    "views": 45.0, 
    "volume": 1580.0
  }, 
  "updated": "2021-03-16T01:55:58.414768+00:00"
}
45
10
görüntülenme
indirilme
Görüntülenme 45
İndirme 10
Veri hacmi 1.6 kB
Tekil görüntülenme 37
Tekil indirme 10

Alıntı yap